(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H35ClN2O5S — CID 59062662

IUPAC(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C(=O)c2csc3ccc(Cl)cc23)CC1
InChIInChI=1S/C30H35ClN2O5S/c1-30(2,3)20-8-11-22(12-9-20)33(28(36)24-17-39-26-13-10-21(31)14-23(24)26)16-18-4-6-19(7-5-18)27(35)32-15-25(34)29(37)38/h4-7,10,13-14,17,20,22,25,34H,8-9,11-12,15-16H2,1-3H3,(H,32,35)(H,37,38)/t20?,22?,25-/m1/s1
InChIKeyBQSVXIVSFBTGCM-XBEWDXHHSA-N
MW571.14 g/mol
LogP5.98
Rot. Bonds8

About (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062662) has the molecular formula C30H35ClN2O5S and a molecular weight of 571.14 g/mol. Its IUPAC name is (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID59062662
Molecular FormulaC30H35ClN2O5S
Molecular Weight571.14 g/mol
Exact Mass570.20
IUPAC Name(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C(=O)c2csc3ccc(Cl)cc23)CC1
InChIInChI=1S/C30H35ClN2O5S/c1-30(2,3)20-8-11-22(12-9-20)33(28(36)24-17-39-26-13-10-21(31)14-23(24)26)16-18-4-6-19(7-5-18)27(35)32-15-25(34)29(37)38/h4-7,10,13-14,17,20,22,25,34H,8-9,11-12,15-16H2,1-3H3,(H,32,35)(H,37,38)/t20?,22?,25-/m1/s1
InChIKeyBQSVXIVSFBTGCM-XBEWDXHHSA-N
XLogP5.98
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.14
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic 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

(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062517
3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20584971
4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide
CID 2732812
3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10099883
3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 58653107
3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 59122996
4-chloro-N-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 9479104
(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid
CID 107833075
5-bromo-2-chloro-N-cyclopropyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 33352305
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 171931958
4-chloro-N-cyclopropyl-3-iodo-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 39881157

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062662) is (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C(=O)c2csc3ccc(Cl)cc23)CC1.
What is the InChIKey of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is BQSVXIVSFBTGCM-XBEWDXHHSA-N. The full InChI is InChI=1S/C30H35ClN2O5S/c1-30(2,3)20-8-11-22(12-9-20)33(28(36)24-17-39-26-13-10-21(31)14-23(24)26)16-18-4-6-19(7-5-18)27(35)32-15-25(34)29(37)38/h4-7,10,13-14,17,20,22,25,34H,8-9,11-12,15-16H2,1-3H3,(H,32,35)(H,37,38)/t20?,22?,25-/m1/s1.
What are the key properties of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 571.14 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).