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C105Y

CAT: 0926-CRB1000728-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CRB1000728-02Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
247572-63-0
Synonyms
H-CSIPPEVKFNKPFVYLI-OH; alpha1-antitrypsin (359-374) ; CSIPPEVKFNKPFVYLI-acid; H-Cys-Ser-Ile-Pro-Pro-Glu-Val-Lys-Phe-Asn-Lys-Pro-Phe-Val -Tyr-Leu-Ile-OH; S-protein, Serum-spreading factor, V 75
Molecular Formula
C97H148N20O23S
Molecular Weight
1,994.4 g/mol
Controlled
No

Chemical Information

H-Cys-Ser-Ile-Pro-Pro-Glu-Val-Lys-Phe-Asn-Lys-Pro-Phe-Val-Tyr-Leu-Ile-OH
CAS Number247572-63-0
PubChem CID172653412
IUPAC Name(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
Molecular FormulaC97H148N20O23S
Molecular Weight1994.4
XLogP-1.7
Topological Polar Surface Area676
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count27
Rotatable Bond Count59
Heavy Atom Count141
Formal Charge0
Complexity4170
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N
InChI
InChI=1S/C97H148N20O23S/c1-11-56(9)79(113-89(131)71(51-118)110-81(123)62(100)52-141)96(138)117-45-25-34-74(117)95(137)116-44-24-33-73(116)90(132)102-64(39-40-76(121)122)83(125)111-77(54(5)6)92(134)103-63(30-19-21-41-98)82(124)106-67(47-58-26-15-13-16-27-58)84(126)107-70(50-75(101)120)86(128)104-65(31-20-22-42-99)94(136)115-43-23-32-72(115)91(133)108-69(48-59-28-17-14-18-29-59)88(130)112-78(55(7)8)93(135)109-68(49-60-35-37-61(119)38-36-60)85(127)105-66(46-53(3)4)87(129)114-80(97(139)140)57(10)12-2/h13-18,26-29,35-38,53-57,62-74,77-80,118-119,141H,11-12,19-25,30-34,39-52,98-100H2,1-10H3,(H2,101,120)(H,102,132)(H,103,134)(H,104,128)(H,105,127)(H,106,124)(H,107,126)(H,108,133)(H,109,135)(H,110,123)(H,111,125)(H,112,130)(H,113,131)(H,114,129)(H,121,122)(H,139,140)/t56-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-,79-,80-/m0/s1
InChIKey
NCKDAVFOMPEJOK-IPZOEAGJSA-N
Chemical Structure
2D Structure
2D structure of H-Cys-Ser-Ile-Pro-Pro-Glu-Val-Lys-Phe-Asn-Lys-Pro-Phe-Val-Tyr-Leu-Ile-OH
CAS: 247572-63-0
CID: 172653412
Formula: C97H148N20O23S
MW: 1994.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1994.4
XLogP3-1.7
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count27
Rotatable Bond Count59
Exact Mass1994.07804706
Monoisotopic Mass1993.07469222
Topological Polar Surface Area676 Ų
Heavy Atom Count141
Formal Charge0
Complexity4170
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M30180Peptide C105Y
HY-P1781APeptide C105Y (TFA)
GTR19144202-01Peptide C105Y TFA
CRB1000728-01C105Y - (Cell Penetrating Peptides - CPP)

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