(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid

C90H97N7O20S3 — CID 157228668

IUPAC(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid
SMILESNC(=O)CC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O.NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1.NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C30H33N3O6S.2C30H32N2O7S/c31-27(35)13-11-22(30(32)39)16-25(34)24(12-15-29(37)38)33-28(36)14-8-19-6-9-21(10-7-19)26-17-23(18-40-26)20-4-2-1-3-5-20;2*31-30(39)22(11-14-28(35)36)16-25(33)24(12-15-29(37)38)32-27(34)13-8-19-6-9-21(10-7-19)26-17-23(18-40-26)20-4-2-1-3-5-20/h1-7,9-10,17-18,22,24H,8,11-16H2,(H2,31,35)(H2,32,39)(H,33,36)(H,37,38);2*1-7,9-10,17-18,22,24H,8,11-16H2,(H2,31,39)(H,32,34)(H,35,36)(H,37,38)/t2*22-,24+;22-,24-/m110/s1
InChIKeyATVUWQSLFLHMKC-IHASRFGBSA-N
MW1693.00 g/mol
LogP12.27
Rot. Bonds48

About (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid

(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid (PubChem CID 157228668) has the molecular formula C90H97N7O20S3 and a molecular weight of 1693.00 g/mol. Its IUPAC name is (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid.

Molecular Properties

Compound Name(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid
PubChem CID157228668
Molecular FormulaC90H97N7O20S3
Molecular Weight1693.00 g/mol
Exact Mass1691.60
IUPAC Name(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid
SMILESNC(=O)CC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O.NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1.NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C30H33N3O6S.2C30H32N2O7S/c31-27(35)13-11-22(30(32)39)16-25(34)24(12-15-29(37)38)33-28(36)14-8-19-6-9-21(10-7-19)26-17-23(18-40-26)20-4-2-1-3-5-20;2*31-30(39)22(11-14-28(35)36)16-25(33)24(12-15-29(37)38)32-27(34)13-8-19-6-9-21(10-7-19)26-17-23(18-40-26)20-4-2-1-3-5-20/h1-7,9-10,17-18,22,24H,8,11-16H2,(H2,31,35)(H2,32,39)(H,33,36)(H,37,38);2*1-7,9-10,17-18,22,24H,8,11-16H2,(H2,31,39)(H,32,34)(H,35,36)(H,37,38)/t2*22-,24+;22-,24-/m110/s1
InChIKeyATVUWQSLFLHMKC-IHASRFGBSA-N
XLogP12.27
TPSA497.37 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds48
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001693.00
LogP ≤ 512.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276
(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid
CID 153273103
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
4-amino-5-[[5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
CID 71075652
(4S)-5-[(2-amino-2-oxoethyl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 130215250
(4S)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
CID 152872714
(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid
CID 157378160
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid
CID 161010113

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid?
The IUPAC name of (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid (CID 157228668) is (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid.
What is the SMILES notation for (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid?
The canonical SMILES for (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid is NC(=O)CC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O.NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1.NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid?
The InChIKey is ATVUWQSLFLHMKC-IHASRFGBSA-N. The full InChI is InChI=1S/C30H33N3O6S.2C30H32N2O7S/c31-27(35)13-11-22(30(32)39)16-25(34)24(12-15-29(37)38)33-28(36)14-8-19-6-9-21(10-7-19)26-17-23(18-40-26)20-4-2-1-3-5-20;2*31-30(39)22(11-14-28(35)36)16-25(33)24(12-15-29(37)38)32-27(34)13-8-19-6-9-21(10-7-19)26-17-23(18-40-26)20-4-2-1-3-5-20/h1-7,9-10,17-18,22,24H,8,11-16H2,(H2,31,35)(H2,32,39)(H,33,36)(H,37,38);2*1-7,9-10,17-18,22,24H,8,11-16H2,(H2,31,39)(H,32,34)(H,35,36)(H,37,38)/t2*22-,24+;22-,24-/m110/s1.
What are the key properties of (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid?
(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid has a molecular weight of 1693.00 g/mol, XLogP of 12.27, 48 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid is sourced from PubChem (CID 157228668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).