3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide

C21H26N4O4 — CID 42703995

IUPAC3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide
SMILESCCC(C)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H26N4O4/c1-4-14(2)19(20(26)22-15(3)16-8-6-5-7-9-16)24-21(27)23-17-10-12-18(13-11-17)25(28)29/h5-15,19H,4H2,1-3H3,(H,22,26)(H2,23,24,27)
InChIKeyOPPXDVUJDCCPEY-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.01
Rot. Bonds8

About 3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide

3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide (PubChem CID 42703995) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide.

Molecular Properties

Compound Name3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide
PubChem CID42703995
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide
SMILESCCC(C)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H26N4O4/c1-4-14(2)19(20(26)22-15(3)16-8-6-5-7-9-16)24-21(27)23-17-10-12-18(13-11-17)25(28)29/h5-15,19H,4H2,1-3H3,(H,22,26)(H2,23,24,27)
InChIKeyOPPXDVUJDCCPEY-UHFFFAOYSA-N
XLogP4.01
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide
CID 9308862
1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 97001130
1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 86910236
[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773210
(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617131
[2-(4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773214
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8759015
N-(3,3-diphenylpropyl)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide
CID 3368699
2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 177415879

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide?
The IUPAC name of 3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide (CID 42703995) is 3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide.
What is the SMILES notation for 3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide?
The canonical SMILES for 3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide is CCC(C)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide?
The InChIKey is OPPXDVUJDCCPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-4-14(2)19(20(26)22-15(3)16-8-6-5-7-9-16)24-21(27)23-17-10-12-18(13-11-17)25(28)29/h5-15,19H,4H2,1-3H3,(H,22,26)(H2,23,24,27).
What are the key properties of 3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide?
3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide has a molecular weight of 398.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide is sourced from PubChem (CID 42703995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).