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

C28H27ClN2O8S2 — CID 5327326

IUPAC5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid
SMILESCC(=O)N(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIInChI=1S/C28H27ClN2O8S2/c1-16(32)31(12-17-6-8-23(33)20(10-17)28(38)39)13-19-7-9-25(41-19)27(37)30-22(11-26(35)36)24(34)15-40-14-18-4-2-3-5-21(18)29/h2-10,22,33H,11-15H2,1H3,(H,30,37)(H,35,36)(H,38,39)/t22-/m0/s1
InChIKeyLOAXHXWQPLWYQU-QFIPXVFZSA-N
MW619.12 g/mol
LogP4.43
Rot. Bonds14

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

5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid (PubChem CID 5327326) has the molecular formula C28H27ClN2O8S2 and a molecular weight of 619.12 g/mol. Its IUPAC name is 5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid
PubChem CID5327326
Molecular FormulaC28H27ClN2O8S2
Molecular Weight619.12 g/mol
Exact Mass618.09
IUPAC Name5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid
SMILESCC(=O)N(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIInChI=1S/C28H27ClN2O8S2/c1-16(32)31(12-17-6-8-23(33)20(10-17)28(38)39)13-19-7-9-25(41-19)27(37)30-22(11-26(35)36)24(34)15-40-14-18-4-2-3-5-21(18)29/h2-10,22,33H,11-15H2,1H3,(H,30,37)(H,35,36)(H,38,39)/t22-/m0/s1
InChIKeyLOAXHXWQPLWYQU-QFIPXVFZSA-N
XLogP4.43
TPSA161.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.12
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid (CID 5327326) is 5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid is CC(=O)N(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-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is LOAXHXWQPLWYQU-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27ClN2O8S2/c1-16(32)31(12-17-6-8-23(33)20(10-17)28(38)39)13-19-7-9-25(41-19)27(37)30-22(11-26(35)36)24(34)15-40-14-18-4-2-3-5-21(18)29/h2-10,22,33H,11-15H2,1H3,(H,30,37)(H,35,36)(H,38,39)/t22-/m0/s1.
What are the key properties of 5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid?
5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 619.12 g/mol, XLogP of 4.43, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[acetyl-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl]amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).