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

C26H25ClN2O7S2 — CID 5327325

IUPAC5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylamino]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(CNCc2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C26H25ClN2O7S2/c27-19-4-2-1-3-16(19)13-37-14-22(31)20(10-24(32)33)29-25(34)23-8-6-17(38-23)12-28-11-15-5-7-21(30)18(9-15)26(35)36/h1-9,20,28,30H,10-14H2,(H,29,34)(H,32,33)(H,35,36)/t20-/m0/s1
InChIKeyAZTLWCKQYIECGA-FQEVSTJZSA-N
MW577.08 g/mol
LogP4.17
Rot. Bonds14

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

5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylamino]methyl]-2-hydroxybenzoic acid (PubChem CID 5327325) has the molecular formula C26H25ClN2O7S2 and a molecular weight of 577.08 g/mol. Its IUPAC name is 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]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]methylamino]methyl]-2-hydroxybenzoic acid
PubChem CID5327325
Molecular FormulaC26H25ClN2O7S2
Molecular Weight577.08 g/mol
Exact Mass576.08
IUPAC Name5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylamino]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(CNCc2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C26H25ClN2O7S2/c27-19-4-2-1-3-16(19)13-37-14-22(31)20(10-24(32)33)29-25(34)23-8-6-17(38-23)12-28-11-15-5-7-21(30)18(9-15)26(35)36/h1-9,20,28,30H,10-14H2,(H,29,34)(H,32,33)(H,35,36)/t20-/m0/s1
InChIKeyAZTLWCKQYIECGA-FQEVSTJZSA-N
XLogP4.17
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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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]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]methylamino]methyl]-2-hydroxybenzoic acid (CID 5327325) is 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]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]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]methylamino]methyl]-2-hydroxybenzoic acid is O=C(O)C[C@H](NC(=O)c1ccc(CNCc2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylamino]methyl]-2-hydroxybenzoic acid?
The InChIKey is AZTLWCKQYIECGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClN2O7S2/c27-19-4-2-1-3-16(19)13-37-14-22(31)20(10-24(32)33)29-25(34)23-8-6-17(38-23)12-28-11-15-5-7-21(30)18(9-15)26(35)36/h1-9,20,28,30H,10-14H2,(H,29,34)(H,32,33)(H,35,36)/t20-/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]methylamino]methyl]-2-hydroxybenzoic acid?
5-[[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylamino]methyl]-2-hydroxybenzoic acid has a molecular weight of 577.08 g/mol, XLogP of 4.17, 14 rotatable bonds, 5 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]methylamino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).