N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide

C30H33FN4O6S — CID 133248677

IUPACN-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H33FN4O6S/c1-42(40,41)34(25-15-9-16-26(19-25)35(38)39)21-29(36)33(20-23-12-5-8-17-27(23)31)28(18-22-10-3-2-4-11-22)30(37)32-24-13-6-7-14-24/h2-5,8-12,15-17,19,24,28H,6-7,13-14,18,20-21H2,1H3,(H,32,37)
InChIKeyJDVGOWXOTAHDIH-UHFFFAOYSA-N
MW596.68 g/mol
LogP4.20
Rot. Bonds12

About N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133248677) has the molecular formula C30H33FN4O6S and a molecular weight of 596.68 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133248677
Molecular FormulaC30H33FN4O6S
Molecular Weight596.68 g/mol
Exact Mass596.21
IUPAC NameN-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H33FN4O6S/c1-42(40,41)34(25-15-9-16-26(19-25)35(38)39)21-29(36)33(20-23-12-5-8-17-27(23)31)28(18-22-10-3-2-4-11-22)30(37)32-24-13-6-7-14-24/h2-5,8-12,15-17,19,24,28H,6-7,13-14,18,20-21H2,1H3,(H,32,37)
InChIKeyJDVGOWXOTAHDIH-UHFFFAOYSA-N
XLogP4.20
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.20
H-Bond Donors ≤ 51
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

(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 100608832
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 100556642
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125080076
(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525702
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 133212447
N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248723
(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 100511480
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100609210
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 100652785
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252343
N-cyclopentyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248656
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248703

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide (CID 133248677) is N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is JDVGOWXOTAHDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O6S/c1-42(40,41)34(25-15-9-16-26(19-25)35(38)39)21-29(36)33(20-23-12-5-8-17-27(23)31)28(18-22-10-3-2-4-11-22)30(37)32-24-13-6-7-14-24/h2-5,8-12,15-17,19,24,28H,6-7,13-14,18,20-21H2,1H3,(H,32,37).
What are the key properties of N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 596.68 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133248677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).