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Substance P acetate salt

CAT: 0926-FS108549-01Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
137348-11-9
Synonyms
H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2 acetate salt
MDL Number
MFCD00133821
Smiles
CC (C) C[C@@H] (C (=O) N[C@@H] (CCSC) C (=O) N) NC (=O) CNC (=O) [C@H] (CC1=CC=CC=C1) NC (=O) [C@H] (CC2=CC=CC=C2) NC (=O) [C@H] (CCC (=O) N) NC (=O) [C@H] (CCC (=O) N) NC (=O) [C@@H]3CCCN3C (=O) [C@H] (CCCCN) NC (=O) [C@@H]4CCCN4C (=O) [C@H] (CCCN=C (N) N) N
Molecular Formula
C63H98N18O13S·C2H4O2
Molecular Weight
1,407.68 g/mol
Controlled
No

Chemical Information

Substance P acetate salt hydrate, biochemika
CAS Number137348-11-9
PubChem CID146158627
IUPAC Nameacetic acid;2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[5-amino-1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular FormulaC65H102N18O15S
Molecular Weight1407.7
Topological Polar Surface Area582
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count19
Rotatable Bond Count42
Heavy Atom Count99
Formal Charge0
Complexity2650
SMILES
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N.CC(=O)O
InChI
InChI=1S/C63H98N18O13S.C2H4O2/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70;1-2(3)4/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71);1H3,(H,3,4)
InChIKey
ZVZBDDSODJLJBS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Substance P acetate salt hydrate, biochemika
CAS: 137348-11-9
CID: 146158627
Formula: C65H102N18O15S
MW: 1407.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1407.7
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count19
Rotatable Bond Count42
Exact Mass1406.74927579
Monoisotopic Mass1406.74927579
Topological Polar Surface Area582 Ų
Heavy Atom Count99
Formal Charge0
Complexity2650
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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T81077L-01Substance P (1-4) Acetate
GTR19150256-01Substance P (3-11) acetate
C8583-10Kemptide acetate salt
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