Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH

C20H32N8O9S2 — CID 44341207

IUPAC(4R,7S,13S,16R)-16-acetamido-7-(carboxymethyl)-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
SMILESCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC(=O)O)C(=O)O
InChIInChI=1S/C20H32N8O9S2/c1-9(29)25-12-7-38-39-8-13(19(36)37)28-17(34)11(5-15(31)32)26-14(30)6-24-16(33)10(27-18(12)35)3-2-4-23-20(21)22/h10-13H,2-8H2,1H3,(H,24,33)(H,25,29)(H,26,30)(H,27,35)(H,28,34)(H,31,32)(H,36,37)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1
InChIKeyHURPVXRLYUYEPQ-CYDGBPFRSA-N
MW592.70 g/mol
LogP-4.20
Rot. Bonds8

About Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH

Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH (PubChem CID 44341207) has the molecular formula C20H32N8O9S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is (4R,7S,13S,16R)-16-acetamido-7-(carboxymethyl)-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid.

Molecular Properties

Compound NameAc-Cys(1)-Arg-Gly-Asp-Cys(1)-OH
PubChem CID44341207
Molecular FormulaC20H32N8O9S2
Molecular Weight592.70 g/mol
Exact Mass592.17
IUPAC Name(4R,7S,13S,16R)-16-acetamido-7-(carboxymethyl)-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
SMILESCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC(=O)O)C(=O)O
InChIInChI=1S/C20H32N8O9S2/c1-9(29)25-12-7-38-39-8-13(19(36)37)28-17(34)11(5-15(31)32)26-14(30)6-24-16(33)10(27-18(12)35)3-2-4-23-20(21)22/h10-13H,2-8H2,1H3,(H,24,33)(H,25,29)(H,26,30)(H,27,35)(H,28,34)(H,31,32)(H,36,37)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1
InChIKeyHURPVXRLYUYEPQ-CYDGBPFRSA-N
XLogP-4.20
TPSA335.00 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity977

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 5-4.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Etelcalcetide
CID 71511839
Ac-Cys(1)-N(Me)Arg-Gly-Asp-Cys(1)-NH2
CID 44343680
Etelcalcetide Hydrochloride
CID 71515466
Thymocartin
CID 3033954
Cend-1
CID 134611625
AcDRGDS
CID 10415998
Ac(1)-Pro-Arg-Gly-Asp-Cys(1)-OH
CID 44304874
Arg-Gly-Asp-Arg-Gly-Asp
CID 10032445
H-Arg-Gly-Asp-Cys-OH
CID 10411419
2-(2-{2-[2-(2-Amino-acetylamino)-5-guanidino-pentanoylamino]-acetylamino}-3-carboxy-propionylamino)-3-methyl-butyric acid
CID 44304547
SK&F 106760
CID 164218
Ac-Cys-N(Me)Arg-Gly-Asp-Pen-NH2
CID 10461739

Frequently Asked Questions

What is the IUPAC name of Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH?
The IUPAC name of Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH (CID 44341207) is (4R,7S,13S,16R)-16-acetamido-7-(carboxymethyl)-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid.
What is the SMILES notation for Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH?
The canonical SMILES for Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH is CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC(=O)O)C(=O)O.
What is the InChIKey of Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH?
The InChIKey is HURPVXRLYUYEPQ-CYDGBPFRSA-N. The full InChI is InChI=1S/C20H32N8O9S2/c1-9(29)25-12-7-38-39-8-13(19(36)37)28-17(34)11(5-15(31)32)26-14(30)6-24-16(33)10(27-18(12)35)3-2-4-23-20(21)22/h10-13H,2-8H2,1H3,(H,24,33)(H,25,29)(H,26,30)(H,27,35)(H,28,34)(H,31,32)(H,36,37)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1.
What are the key properties of Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH?
Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH has a molecular weight of 592.70 g/mol, XLogP of -4.20, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Ac-Cys(1)-Arg-Gly-Asp-Cys(1)-OH is sourced from PubChem (CID 44341207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).