6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide

C23H23N5O4 — CID 10741443

IUPAC6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide
SMILESNCc1cccc(C(=O)N[C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)Cc2ccccc2)n1
InChIInChI=1S/C23H23N5O4/c24-14-18-7-4-8-21(26-18)23(30)27-19(13-16-5-2-1-3-6-16)15-25-22(29)17-9-11-20(12-10-17)28(31)32/h1-12,19H,13-15,24H2,(H,25,29)(H,27,30)/t19-/m0/s1
InChIKeyNSVHTRLIWMFLIV-IBGZPJMESA-N
MW433.47 g/mol
LogP2.22
Rot. Bonds9

About 6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide

6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide (PubChem CID 10741443) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide
PubChem CID10741443
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide
SMILESNCc1cccc(C(=O)N[C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)Cc2ccccc2)n1
InChIInChI=1S/C23H23N5O4/c24-14-18-7-4-8-21(26-18)23(30)27-19(13-16-5-2-1-3-6-16)15-25-22(29)17-9-11-20(12-10-17)28(31)32/h1-12,19H,13-15,24H2,(H,25,29)(H,27,30)/t19-/m0/s1
InChIKeyNSVHTRLIWMFLIV-IBGZPJMESA-N
XLogP2.22
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
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'}

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Related Compounds

6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid
CID 53353725
N-(2-hydroxy-2-naphthalen-1-ylethyl)-4-nitrobenzamide
CID 90497285
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
6-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-2-carboxamide
CID 102673906
6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909631
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate
CID 58567077
methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
CID 103492630
N-benzhydryl-4-nitrobenzamide
CID 676068
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
N-[3-(aminomethyl)phenyl]-4-nitrobenzamide
CID 63254682

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide (CID 10741443) is 6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide is NCc1cccc(C(=O)N[C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)Cc2ccccc2)n1.
What is the InChIKey of 6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide?
The InChIKey is NSVHTRLIWMFLIV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N5O4/c24-14-18-7-4-8-21(26-18)23(30)27-19(13-16-5-2-1-3-6-16)15-25-22(29)17-9-11-20(12-10-17)28(31)32/h1-12,19H,13-15,24H2,(H,25,29)(H,27,30)/t19-/m0/s1.
What are the key properties of 6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide?
6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 10741443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).