2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid

C31H33N3O7 — CID 22660191

IUPAC2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid
SMILESCOc1ccc(CC2(C(=O)NC(Cc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4C)cc3)C(=O)O)CCCC2)cc1
InChIInChI=1S/C31H33N3O7/c1-20-5-12-24(34(39)40)18-26(20)28(35)32-23-10-6-21(7-11-23)17-27(29(36)37)33-30(38)31(15-3-4-16-31)19-22-8-13-25(41-2)14-9-22/h5-14,18,27H,3-4,15-17,19H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)
InChIKeyQBXKRFRYQAFVKL-UHFFFAOYSA-N
MW559.62 g/mol
LogP5.08
Rot. Bonds11

About 2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid

2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid (PubChem CID 22660191) has the molecular formula C31H33N3O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid
PubChem CID22660191
Molecular FormulaC31H33N3O7
Molecular Weight559.62 g/mol
Exact Mass559.23
IUPAC Name2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid
SMILESCOc1ccc(CC2(C(=O)NC(Cc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4C)cc3)C(=O)O)CCCC2)cc1
InChIInChI=1S/C31H33N3O7/c1-20-5-12-24(34(39)40)18-26(20)28(35)32-23-10-6-21(7-11-23)17-27(29(36)37)33-30(38)31(15-3-4-16-31)19-22-8-13-25(41-2)14-9-22/h5-14,18,27H,3-4,15-17,19H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)
InChIKeyQBXKRFRYQAFVKL-UHFFFAOYSA-N
XLogP5.08
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propyl]phenyl]-2-methyl-5-nitrobenzamide
CID 23531313
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen
CID 158017160
(2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid
CID 10256855
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 22660233
2-iodo-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 60619486
2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 579627
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid (CID 22660191) is 2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid is COc1ccc(CC2(C(=O)NC(Cc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4C)cc3)C(=O)O)CCCC2)cc1.
What is the InChIKey of 2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is QBXKRFRYQAFVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O7/c1-20-5-12-24(34(39)40)18-26(20)28(35)32-23-10-6-21(7-11-23)17-27(29(36)37)33-30(38)31(15-3-4-16-31)19-22-8-13-25(41-2)14-9-22/h5-14,18,27H,3-4,15-17,19H2,1-2H3,(H,32,35)(H,33,38)(H,36,37).
What are the key properties of 2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid?
2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 559.62 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 22660191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).