2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid

C31H52N4O9S4 — CID 158690084

IUPAC2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid
SMILESCC(C)N[C@H]1CSSC[C@@H](C(=O)C(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@@H](N)CSSC[C@@H](C(=O)C(C)C)CC(=O)C([C@@H](C)O)NC1=O
InChIInChI=1S/C31H52N4O9S4/c1-15(2)28(41)20-9-25(38)27(18(7)36)35-31(44)23(33-17(5)6)14-48-47-13-22(29(42)16(3)4)34-30(43)19(10-26(39)40)8-24(37)21(32)12-46-45-11-20/h15-23,27,33,36H,8-14,32H2,1-7H3,(H,34,43)(H,35,44)(H,39,40)/t18-,19+,20+,21+,22+,23+,27?/m1/s1
InChIKeyIGFRTIIIGGJZOE-NGHFSHJBSA-N
MW753.04 g/mol
LogP1.88
Rot. Bonds9

About 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid

2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid (PubChem CID 158690084) has the molecular formula C31H52N4O9S4 and a molecular weight of 753.04 g/mol. Its IUPAC name is 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid
PubChem CID158690084
Molecular FormulaC31H52N4O9S4
Molecular Weight753.04 g/mol
Exact Mass752.26
IUPAC Name2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid
SMILESCC(C)N[C@H]1CSSC[C@@H](C(=O)C(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@@H](N)CSSC[C@@H](C(=O)C(C)C)CC(=O)C([C@@H](C)O)NC1=O
InChIInChI=1S/C31H52N4O9S4/c1-15(2)28(41)20-9-25(38)27(18(7)36)35-31(44)23(33-17(5)6)14-48-47-13-22(29(42)16(3)4)34-30(43)19(10-26(39)40)8-24(37)21(32)12-46-45-11-20/h15-23,27,33,36H,8-14,32H2,1-7H3,(H,34,43)(H,35,44)(H,39,40)/t18-,19+,20+,21+,22+,23+,27?/m1/s1
InChIKeyIGFRTIIIGGJZOE-NGHFSHJBSA-N
XLogP1.88
TPSA222.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.04
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid?
The IUPAC name of 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid (CID 158690084) is 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid.
What is the SMILES notation for 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid?
The canonical SMILES for 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid is CC(C)N[C@H]1CSSC[C@@H](C(=O)C(C)C)NC(=O)[C@H](CC(=O)O)CC(=O)[C@@H](N)CSSC[C@@H](C(=O)C(C)C)CC(=O)C([C@@H](C)O)NC1=O.
What is the InChIKey of 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid?
The InChIKey is IGFRTIIIGGJZOE-NGHFSHJBSA-N. The full InChI is InChI=1S/C31H52N4O9S4/c1-15(2)28(41)20-9-25(38)27(18(7)36)35-31(44)23(33-17(5)6)14-48-47-13-22(29(42)16(3)4)34-30(43)19(10-26(39)40)8-24(37)21(32)12-46-45-11-20/h15-23,27,33,36H,8-14,32H2,1-7H3,(H,34,43)(H,35,44)(H,39,40)/t18-,19+,20+,21+,22+,23+,27?/m1/s1.
What are the key properties of 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid?
2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid has a molecular weight of 753.04 g/mol, XLogP of 1.88, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid is sourced from PubChem (CID 158690084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).