(2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid

C35H31BrN2O5S — CID 142862233

IUPAC(2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid
SMILESCC1C=C(Oc2ccccc2-c2ccc(C[C@H](NC(=O)c3cc(Br)ccc3NC(=O)Cc3cccs3)C(=O)O)cc2)C=CC1
InChIInChI=1S/C35H31BrN2O5S/c1-22-6-4-7-26(18-22)43-32-10-3-2-9-28(32)24-13-11-23(12-14-24)19-31(35(41)42)38-34(40)29-20-25(36)15-16-30(29)37-33(39)21-27-8-5-17-44-27/h2-5,7-18,20,22,31H,6,19,21H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t22?,31-/m0/s1
InChIKeyMEWIBSRMNNQNCY-NMBPHSMGSA-N
MW671.61 g/mol
LogP7.64
Rot. Bonds11

About (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid

(2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid (PubChem CID 142862233) has the molecular formula C35H31BrN2O5S and a molecular weight of 671.61 g/mol. Its IUPAC name is (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid
PubChem CID142862233
Molecular FormulaC35H31BrN2O5S
Molecular Weight671.61 g/mol
Exact Mass670.11
IUPAC Name(2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid
SMILESCC1C=C(Oc2ccccc2-c2ccc(C[C@H](NC(=O)c3cc(Br)ccc3NC(=O)Cc3cccs3)C(=O)O)cc2)C=CC1
InChIInChI=1S/C35H31BrN2O5S/c1-22-6-4-7-26(18-22)43-32-10-3-2-9-28(32)24-13-11-23(12-14-24)19-31(35(41)42)38-34(40)29-20-25(36)15-16-30(29)37-33(39)21-27-8-5-17-44-27/h2-5,7-18,20,22,31H,6,19,21H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t22?,31-/m0/s1
InChIKeyMEWIBSRMNNQNCY-NMBPHSMGSA-N
XLogP7.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.61
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic 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

(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717865
(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718054
(2S)-2-[[5-bromo-2-(cyclopropylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717597
4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 58717689
methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 17415993
(2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717515
(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717528
methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717828
methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58718064
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963
methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 11250745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid (CID 142862233) is (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid is CC1C=C(Oc2ccccc2-c2ccc(C[C@H](NC(=O)c3cc(Br)ccc3NC(=O)Cc3cccs3)C(=O)O)cc2)C=CC1.
What is the InChIKey of (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid?
The InChIKey is MEWIBSRMNNQNCY-NMBPHSMGSA-N. The full InChI is InChI=1S/C35H31BrN2O5S/c1-22-6-4-7-26(18-22)43-32-10-3-2-9-28(32)24-13-11-23(12-14-24)19-31(35(41)42)38-34(40)29-20-25(36)15-16-30(29)37-33(39)21-27-8-5-17-44-27/h2-5,7-18,20,22,31H,6,19,21H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t22?,31-/m0/s1.
What are the key properties of (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid?
(2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid has a molecular weight of 671.61 g/mol, XLogP of 7.64, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]-3-[4-[2-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]phenyl]propanoic acid is sourced from PubChem (CID 142862233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).