N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide

C22H26N4O4 — CID 1059138

IUPACN-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1N1CCCC1
InChIInChI=1S/C22H26N4O4/c1-3-15(2)23-22(28)19-14-17(9-10-20(19)25-11-4-5-12-25)24-21(27)16-7-6-8-18(13-16)26(29)30/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,23,28)(H,24,27)/t15-/m1/s1
InChIKeyVQXBPFOUJAUAPB-OAHLLOKOSA-N
MW410.47 g/mol
LogP3.98
Rot. Bonds7

About N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide

N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 1059138) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
PubChem CID1059138
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1N1CCCC1
InChIInChI=1S/C22H26N4O4/c1-3-15(2)23-22(28)19-14-17(9-10-20(19)25-11-4-5-12-25)24-21(27)16-7-6-8-18(13-16)26(29)30/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,23,28)(H,24,27)/t15-/m1/s1
InChIKeyVQXBPFOUJAUAPB-OAHLLOKOSA-N
XLogP3.98
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide 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

5-[(3-nitrobenzoyl)amino]-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 1063217
N-butan-2-yl-5-[(3-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3430014
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]naphthalene-2-carboxamide
CID 1059167
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1059204
N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 7356635
N-[(2R)-butan-2-yl]-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059189
5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 5219659
N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide
CID 42755713
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1059186
5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055034

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide (CID 1059138) is N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide is CC[C@@H](C)NC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1N1CCCC1.
What is the InChIKey of N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is VQXBPFOUJAUAPB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-15(2)23-22(28)19-14-17(9-10-20(19)25-11-4-5-12-25)24-21(27)16-7-6-8-18(13-16)26(29)30/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,23,28)(H,24,27)/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 410.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1059138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).