(2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide

C26H24N6O5 — CID 70143399

IUPAC(2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1N=C(c2ccccn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H24N6O5/c1-16(28-22(33)15-17-8-7-9-18(14-17)32(36)37)25(34)30-24-26(35)31(2)21-12-4-3-10-19(21)23(29-24)20-11-5-6-13-27-20/h3-14,16,24H,15H2,1-2H3,(H,28,33)(H,30,34)/t16-,24+/m0/s1
InChIKeyADZPQUHVPSTHLQ-UPCLLVRISA-N
MW500.52 g/mol
LogP1.99
Rot. Bonds7

About (2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide

(2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide (PubChem CID 70143399) has the molecular formula C26H24N6O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide
PubChem CID70143399
Molecular FormulaC26H24N6O5
Molecular Weight500.52 g/mol
Exact Mass500.18
IUPAC Name(2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1N=C(c2ccccn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H24N6O5/c1-16(28-22(33)15-17-8-7-9-18(14-17)32(36)37)25(34)30-24-26(35)31(2)21-12-4-3-10-19(21)23(29-24)20-11-5-6-13-27-20/h3-14,16,24H,15H2,1-2H3,(H,28,33)(H,30,34)/t16-,24+/m0/s1
InChIKeyADZPQUHVPSTHLQ-UPCLLVRISA-N
XLogP1.99
TPSA146.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide
CID 22984161
5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 70142541
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
CID 22984528
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984504
(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984135
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 10141651
(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 10209060
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
CID 10455303
(2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984479
N-[(2S)-1-[(1-methyl-2-oxo-5-thiophen-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide
CID 10364360
2-[3-(benzenesulfonyl)propanoylamino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 174417740
1-(2-methoxy-5-nitrophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176526

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide (CID 70143399) is (2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide is C[C@H](NC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1N=C(c2ccccn2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide?
The InChIKey is ADZPQUHVPSTHLQ-UPCLLVRISA-N. The full InChI is InChI=1S/C26H24N6O5/c1-16(28-22(33)15-17-8-7-9-18(14-17)32(36)37)25(34)30-24-26(35)31(2)21-12-4-3-10-19(21)23(29-24)20-11-5-6-13-27-20/h3-14,16,24H,15H2,1-2H3,(H,28,33)(H,30,34)/t16-,24+/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide?
(2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide has a molecular weight of 500.52 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 70143399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).