(2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid

C32H40N2O7S2 — CID 10282750

IUPAC(2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(=O)c2ccccc2)[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C32H40N2O7S2/c1-6-7-17-41-32(38)33-43(39,40)31-27(19-26(42-31)18-21(2)3)24-15-13-23(14-16-24)20-34(28(22(4)5)30(36)37)29(35)25-11-9-8-10-12-25/h8-16,19,21-22,28H,6-7,17-18,20H2,1-5H3,(H,33,38)(H,36,37)/t28-/m0/s1
InChIKeyMEHXBRKBDLIZQS-NDEPHWFRSA-N
MW628.81 g/mol
LogP6.58
Rot. Bonds14

About (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid

(2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid (PubChem CID 10282750) has the molecular formula C32H40N2O7S2 and a molecular weight of 628.81 g/mol. Its IUPAC name is (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid
PubChem CID10282750
Molecular FormulaC32H40N2O7S2
Molecular Weight628.81 g/mol
Exact Mass628.23
IUPAC Name(2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(=O)c2ccccc2)[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C32H40N2O7S2/c1-6-7-17-41-32(38)33-43(39,40)31-27(19-26(42-31)18-21(2)3)24-15-13-23(14-16-24)20-34(28(22(4)5)30(36)37)29(35)25-11-9-8-10-12-25/h8-16,19,21-22,28H,6-7,17-18,20H2,1-5H3,(H,33,38)(H,36,37)/t28-/m0/s1
InChIKeyMEHXBRKBDLIZQS-NDEPHWFRSA-N
XLogP6.58
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic 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

butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11213529
butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11409313
butyl N-[3-[3-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 56965020
butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate
CID 46907082
butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11216369
butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 68950788
methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate
CID 22983238
methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate
CID 22983235
butyl N-[3-[6-(imidazol-1-ylmethyl)-3-pyridinyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 169228545
butyl N-[5-(2-methylpropyl)-3-[3-[(2-thiophen-3-ylimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate
CID 67133334
2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 178035633
4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 178035600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid (CID 10282750) is (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(=O)c2ccccc2)[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid?
The InChIKey is MEHXBRKBDLIZQS-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H40N2O7S2/c1-6-7-17-41-32(38)33-43(39,40)31-27(19-26(42-31)18-21(2)3)24-15-13-23(14-16-24)20-34(28(22(4)5)30(36)37)29(35)25-11-9-8-10-12-25/h8-16,19,21-22,28H,6-7,17-18,20H2,1-5H3,(H,33,38)(H,36,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid?
(2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid has a molecular weight of 628.81 g/mol, XLogP of 6.58, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10282750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).