5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid

C27H27ClN2O7S2 — CID 5327301

IUPAC5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid
SMILESCN(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIInChI=1S/C27H27ClN2O7S2/c1-30(12-16-6-8-22(31)19(10-16)27(36)37)13-18-7-9-24(39-18)26(35)29-21(11-25(33)34)23(32)15-38-14-17-4-2-3-5-20(17)28/h2-10,21,31H,11-15H2,1H3,(H,29,35)(H,33,34)(H,36,37)/t21-/m0/s1
InChIKeyFIEQQFOHZKVJLV-NRFANRHFSA-N
MW591.11 g/mol
LogP4.51
Rot. Bonds14

About 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid

5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid (PubChem CID 5327301) has the molecular formula C27H27ClN2O7S2 and a molecular weight of 591.11 g/mol. Its IUPAC name is 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid
PubChem CID5327301
Molecular FormulaC27H27ClN2O7S2
Molecular Weight591.11 g/mol
Exact Mass590.09
IUPAC Name5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid
SMILESCN(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIInChI=1S/C27H27ClN2O7S2/c1-30(12-16-6-8-22(31)19(10-16)27(36)37)13-18-7-9-24(39-18)26(35)29-21(11-25(33)34)23(32)15-38-14-17-4-2-3-5-20(17)28/h2-10,21,31H,11-15H2,1H3,(H,29,35)(H,33,34)(H,36,37)/t21-/m0/s1
InChIKeyFIEQQFOHZKVJLV-NRFANRHFSA-N
XLogP4.51
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.11
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic 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 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid (CID 5327301) is 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid is CN(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1.
What is the InChIKey of 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid?
The InChIKey is FIEQQFOHZKVJLV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27ClN2O7S2/c1-30(12-16-6-8-22(31)19(10-16)27(36)37)13-18-7-9-24(39-18)26(35)29-21(11-25(33)34)23(32)15-38-14-17-4-2-3-5-20(17)28/h2-10,21,31H,11-15H2,1H3,(H,29,35)(H,33,34)(H,36,37)/t21-/m0/s1.
What are the key properties of 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid?
5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid has a molecular weight of 591.11 g/mol, XLogP of 4.51, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylamino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).