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(D-Arg6) -Dynorphin A (1-13)

CAT: 0926-FA108726-01Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
75921-87-8
Synonyms
H-Tyr-Gly-Gly-Phe-Leu-D-Arg-Arg-Ile-Arg-Pro-Lys-Leu-Lys-OH; H-YGGFL (dR) RIRPKLK-OH
MDL Number
MFCD00076369
Smiles
CCC (C) C (C (=O) NC (CCCN=C (N) N) C (=O) N1CCCC1C (=O) NC (CCCCN) C (=O) NC (CC (C) C) C (=O) NC (CCCCN) C (=O) O) NC (=O) C (CCCN=C (N) N) NC (=O) C (CCCN=C (N) N) NC (=O) C (CC (C) C) NC (=O) C (CC2=CC=CC=C2) NC (=O) CNC (=O) CNC (=O) C (CC3=CC=C (C=C3) O) N
Molecular Formula
C75H126N24O15
Molecular Weight
1,603.96 g/mol
Controlled
No

Chemical Information

H-Tyr-gly-gly-phe-leu-D-arg-arg-ile-arg-pro-lys-leu-lys-OH
CAS Number75921-87-8
PubChem CID25081031
IUPAC Name6-amino-2-[[2-[[6-amino-2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
Molecular FormulaC75H126N24O15
Molecular Weight1604.0
XLogP-4.2
Topological Polar Surface Area669
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count21
Rotatable Bond Count54
Heavy Atom Count114
Formal Charge0
Complexity3160
SMILES
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)
InChIKey
OVVIBUHLQIYUEU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of H-Tyr-gly-gly-phe-leu-D-arg-arg-ile-arg-pro-lys-leu-lys-OH
CAS: 75921-87-8
CID: 25081031
Formula: C75H126N24O15
MW: 1604.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1604.0
XLogP3-4.2
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count21
Rotatable Bond Count54
Exact Mass1602.98344941
Monoisotopic Mass1602.98344941
Topological Polar Surface Area669 Ų
Heavy Atom Count114
Formal Charge0
Complexity3160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count12
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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