(2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C44H37ClN2O5 — CID 58718042

IUPAC(2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)Oc1ccc(N(C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C44H37ClN2O5/c1-29(2)52-38-24-22-37(23-25-38)47(43(49)35-19-17-34(18-20-35)32-11-7-4-8-12-32)41-26-21-36(45)28-39(41)42(48)46-40(44(50)51)27-30-13-15-33(16-14-30)31-9-5-3-6-10-31/h3-26,28-29,40H,27H2,1-2H3,(H,46,48)(H,50,51)/t40-/m0/s1
InChIKeyXLVABWKVHZENOB-FAIXQHPJSA-N
MW709.24 g/mol
LogP9.87
Rot. Bonds12

About (2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58718042) has the molecular formula C44H37ClN2O5 and a molecular weight of 709.24 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58718042
Molecular FormulaC44H37ClN2O5
Molecular Weight709.24 g/mol
Exact Mass708.24
IUPAC Name(2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)Oc1ccc(N(C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C44H37ClN2O5/c1-29(2)52-38-24-22-37(23-25-38)47(43(49)35-19-17-34(18-20-35)32-11-7-4-8-12-32)41-26-21-36(45)28-39(41)42(48)46-40(44(50)51)27-30-13-15-33(16-14-30)31-9-5-3-6-10-31/h3-26,28-29,40H,27H2,1-2H3,(H,46,48)(H,50,51)/t40-/m0/s1
InChIKeyXLVABWKVHZENOB-FAIXQHPJSA-N
XLogP9.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.24
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
CID 58717542
(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 90690590
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid
CID 58717951
(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59916150
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
CID 174412836
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58718042) is (2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)Oc1ccc(N(C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is XLVABWKVHZENOB-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H37ClN2O5/c1-29(2)52-38-24-22-37(23-25-38)47(43(49)35-19-17-34(18-20-35)32-11-7-4-8-12-32)41-26-21-36(45)28-39(41)42(48)46-40(44(50)51)27-30-13-15-33(16-14-30)31-9-5-3-6-10-31/h3-26,28-29,40H,27H2,1-2H3,(H,46,48)(H,50,51)/t40-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 709.24 g/mol, XLogP of 9.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58718042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).