(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid

C29H35Cl2N3O5 — CID 10218560

IUPAC(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C29H35Cl2N3O5/c1-28(2,3)26(38)32-16-15-29(13-4-5-14-29)27(39)34-22(25(36)37)17-18-9-11-19(12-10-18)33-24(35)23-20(30)7-6-8-21(23)31/h6-12,22H,4-5,13-17H2,1-3H3,(H,32,38)(H,33,35)(H,34,39)(H,36,37)/t22-/m0/s1
InChIKeyMMUKITGTIBVSEA-QFIPXVFZSA-N
MW576.52 g/mol
LogP5.47
Rot. Bonds10

About (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 10218560) has the molecular formula C29H35Cl2N3O5 and a molecular weight of 576.52 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid
PubChem CID10218560
Molecular FormulaC29H35Cl2N3O5
Molecular Weight576.52 g/mol
Exact Mass575.20
IUPAC Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C29H35Cl2N3O5/c1-28(2,3)26(38)32-16-15-29(13-4-5-14-29)27(39)34-22(25(36)37)17-18-9-11-19(12-10-18)33-24(35)23-20(30)7-6-8-21(23)31/h6-12,22H,4-5,13-17H2,1-3H3,(H,32,38)(H,33,35)(H,34,39)(H,36,37)/t22-/m0/s1
InChIKeyMMUKITGTIBVSEA-QFIPXVFZSA-N
XLogP5.47
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid (CID 10218560) is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid is CC(C)(C)C(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is MMUKITGTIBVSEA-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35Cl2N3O5/c1-28(2,3)26(38)32-16-15-29(13-4-5-14-29)27(39)34-22(25(36)37)17-18-9-11-19(12-10-18)33-24(35)23-20(30)7-6-8-21(23)31/h6-12,22H,4-5,13-17H2,1-3H3,(H,32,38)(H,33,35)(H,34,39)(H,36,37)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 576.52 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 10218560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).