(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide

C20H25N5O4 — CID 9308862

IUPAC(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25N5O4/c1-14(2)18(24-20(27)23-16-6-4-3-5-7-16)19(26)22-13-12-21-15-8-10-17(11-9-15)25(28)29/h3-11,14,18,21H,12-13H2,1-2H3,(H,22,26)(H2,23,24,27)/t18-/m1/s1
InChIKeyLEHDWQBGFHTILJ-GOSISDBHSA-N
MW399.45 g/mol
LogP2.97
Rot. Bonds9

About (2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide

(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide (PubChem CID 9308862) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide
PubChem CID9308862
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25N5O4/c1-14(2)18(24-20(27)23-16-6-4-3-5-7-16)19(26)22-13-12-21-15-8-10-17(11-9-15)25(28)29/h3-11,14,18,21H,12-13H2,1-2H3,(H,22,26)(H2,23,24,27)/t18-/m1/s1
InChIKeyLEHDWQBGFHTILJ-GOSISDBHSA-N
XLogP2.97
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 84976342
(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617131
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
CID 39963659
3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide
CID 42703995
(2R)-N-[(2-fluorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 26002082
4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134826813
N-[(2-chlorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 46643344
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
(2R)-N-[2-(3-fluorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 32934158

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of (2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide (CID 9308862) is (2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for (2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for (2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide is CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide?
The InChIKey is LEHDWQBGFHTILJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-14(2)18(24-20(27)23-16-6-4-3-5-7-16)19(26)22-13-12-21-15-8-10-17(11-9-15)25(28)29/h3-11,14,18,21H,12-13H2,1-2H3,(H,22,26)(H2,23,24,27)/t18-/m1/s1.
What are the key properties of (2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide?
(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide has a molecular weight of 399.45 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 9308862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).