[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate

C23H21N3O5 — CID 7649993

IUPAC[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C23H21N3O5/c1-14(22(27)25-19-8-6-15-4-2-3-5-16(15)12-19)31-23(28)17-7-11-20(24-18-9-10-18)21(13-17)26(29)30/h2-8,11-14,18,24H,9-10H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyPJFBQTZBFFACEP-CQSZACIVSA-N
MW419.44 g/mol
LogP4.51
Rot. Bonds7

About [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate

[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7649993) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7649993
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C23H21N3O5/c1-14(22(27)25-19-8-6-15-4-2-3-5-16(15)12-19)31-23(28)17-7-11-20(24-18-9-10-18)21(13-17)26(29)30/h2-8,11-14,18,24H,9-10H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyPJFBQTZBFFACEP-CQSZACIVSA-N
XLogP4.51
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
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'}

Analyze [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649941
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649940
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678485
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 55422457
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649969
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698066
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320639
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7649993) is [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate is C[C@@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is PJFBQTZBFFACEP-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-14(22(27)25-19-8-6-15-4-2-3-5-16(15)12-19)31-23(28)17-7-11-20(24-18-9-10-18)21(13-17)26(29)30/h2-8,11-14,18,24H,9-10H2,1H3,(H,25,27)/t14-/m1/s1.
What are the key properties of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 419.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7649993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).