4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid

C22H33N3O6 — CID 10503019

IUPAC4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H33N3O6/c1-3-5-7-15-24(16-8-6-4-2)22(29)19(13-14-20(26)27)21(28)23-17-9-11-18(12-10-17)25(30)31/h9-12,19H,3-8,13-16H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyYECZYCGYOKRFCC-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.22
Rot. Bonds15

About 4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid

4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid (PubChem CID 10503019) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid
PubChem CID10503019
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H33N3O6/c1-3-5-7-15-24(16-8-6-4-2)22(29)19(13-14-20(26)27)21(28)23-17-9-11-18(12-10-17)25(30)31/h9-12,19H,3-8,13-16H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyYECZYCGYOKRFCC-UHFFFAOYSA-N
XLogP4.22
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid
CID 10574062
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-(4-nitrophenyl)hexadecanamide
CID 14087849
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
CID 67898893
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
N-(4-nitrophenyl)icosa-5,8,11,14-tetraenamide
CID 53394071
4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid
CID 10554791
N-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-N',N'-dipentylpropanediamide
CID 10623208
4-[[1-[[1-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91976917
(2S)-2-methyl-N-(4-nitrophenyl)-5-(propylamino)pentanamide
CID 144537334

Frequently Asked Questions

What is the IUPAC name of 4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid?
The IUPAC name of 4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid (CID 10503019) is 4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid is CCCCCN(CCCCC)C(=O)C(CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid?
The InChIKey is YECZYCGYOKRFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-3-5-7-15-24(16-8-6-4-2)22(29)19(13-14-20(26)27)21(28)23-17-9-11-18(12-10-17)25(30)31/h9-12,19H,3-8,13-16H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid?
4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid has a molecular weight of 435.52 g/mol, XLogP of 4.22, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 10503019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).