(2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid

C41H42Cl3NO6 — CID 157261786

IUPAC(2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid
SMILESCc1cccc(CCC(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(CC(=O)c4c(Cl)cc(OCCCC(C)(C)C)cc4Cl)cc3)C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C41H42Cl3NO6/c1-25-7-5-8-26(19-25)13-16-36(46)29-14-15-31(32(42)22-29)39(48)45-35(40(49)50)20-27-9-11-28(12-10-27)21-37(47)38-33(43)23-30(24-34(38)44)51-18-6-17-41(2,3)4/h5,7-12,14-15,19,22-24,35H,6,13,16-18,20-21H2,1-4H3,(H,45,48)(H,49,50)/t35-/m0/s1
InChIKeyAXNVHWYQTTXYMH-DHUJRADRSA-N
MW751.15 g/mol
LogP9.83
Rot. Bonds16

About (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid

(2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 157261786) has the molecular formula C41H42Cl3NO6 and a molecular weight of 751.15 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid
PubChem CID157261786
Molecular FormulaC41H42Cl3NO6
Molecular Weight751.15 g/mol
Exact Mass749.21
IUPAC Name(2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid
SMILESCc1cccc(CCC(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(CC(=O)c4c(Cl)cc(OCCCC(C)(C)C)cc4Cl)cc3)C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C41H42Cl3NO6/c1-25-7-5-8-26(19-25)13-16-36(46)29-14-15-31(32(42)22-29)39(48)45-35(40(49)50)20-27-9-11-28(12-10-27)21-37(47)38-33(43)23-30(24-34(38)44)51-18-6-17-41(2,3)4/h5,7-12,14-15,19,22-24,35H,6,13,16-18,20-21H2,1-4H3,(H,45,48)(H,49,50)/t35-/m0/s1
InChIKeyAXNVHWYQTTXYMH-DHUJRADRSA-N
XLogP9.83
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.15
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid
CID 129131429
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
CID 174412836
(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propanoic acid
CID 46884012
(2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545743
1-(3-chlorophenyl)-3-(3-methylphenyl)propan-1-one
CID 24725678
(2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 68900292
2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
CID 167567818
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
(2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68898749
(2S)-2-[(2,5-dimethylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764374

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid (CID 157261786) is (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid is Cc1cccc(CCC(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(CC(=O)c4c(Cl)cc(OCCCC(C)(C)C)cc4Cl)cc3)C(=O)O)c(Cl)c2)c1.
What is the InChIKey of (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid?
The InChIKey is AXNVHWYQTTXYMH-DHUJRADRSA-N. The full InChI is InChI=1S/C41H42Cl3NO6/c1-25-7-5-8-26(19-25)13-16-36(46)29-14-15-31(32(42)22-29)39(48)45-35(40(49)50)20-27-9-11-28(12-10-27)21-37(47)38-33(43)23-30(24-34(38)44)51-18-6-17-41(2,3)4/h5,7-12,14-15,19,22-24,35H,6,13,16-18,20-21H2,1-4H3,(H,45,48)(H,49,50)/t35-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid?
(2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 751.15 g/mol, XLogP of 9.83, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-[3-(3-methylphenyl)propanoyl]benzoyl]amino]-3-[4-[2-[2,6-dichloro-4-(4,4-dimethylpentoxy)phenyl]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 157261786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).