(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C30H33N3O4 — CID 100571867

IUPAC(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C30H33N3O4/c34-29(21-25-16-10-11-19-27(25)33(36)37)32(22-24-14-6-2-7-15-24)28(20-23-12-4-1-5-13-23)30(35)31-26-17-8-3-9-18-26/h1-2,4-7,10-16,19,26,28H,3,8-9,17-18,20-22H2,(H,31,35)/t28-/m1/s1
InChIKeyXVMQBNSPFKFESW-MUUNZHRXSA-N
MW499.61 g/mol
LogP5.23
Rot. Bonds10

About (2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100571867) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100571867
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C30H33N3O4/c34-29(21-25-16-10-11-19-27(25)33(36)37)32(22-24-14-6-2-7-15-24)28(20-23-12-4-1-5-13-23)30(35)31-26-17-8-3-9-18-26/h1-2,4-7,10-16,19,26,28H,3,8-9,17-18,20-22H2,(H,31,35)/t28-/m1/s1
InChIKeyXVMQBNSPFKFESW-MUUNZHRXSA-N
XLogP5.23
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
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

2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263659
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 132613300
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603817
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589536
2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177873
N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252797
(2S)-N-cyclohexyl-2-[[2-(2-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590237
(2R)-2-[benzyl(3-phenylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571887
(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512817
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504223
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100571867) is (2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is XVMQBNSPFKFESW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33N3O4/c34-29(21-25-16-10-11-19-27(25)33(36)37)32(22-24-14-6-2-7-15-24)28(20-23-12-4-1-5-13-23)30(35)31-26-17-8-3-9-18-26/h1-2,4-7,10-16,19,26,28H,3,8-9,17-18,20-22H2,(H,31,35)/t28-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 499.61 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100571867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).