(2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C33H31N7O3 — CID 118076601

IUPAC(2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(C#N)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C33H31N7O3/c1-20(35-2)31(41)38-28-19-40(32(42)23-11-13-36-14-12-23)30-15-21(16-34)7-10-29(30)39(33(28)43)18-26-24-5-3-4-6-27(24)37-17-25(26)22-8-9-22/h3-7,10-15,17,20,22,28,35H,8-9,18-19H2,1-2H3,(H,38,41)/t20-,28-/m0/s1
InChIKeyLKTPSSFKOOCJLH-MMTVBGGISA-N
MW573.66 g/mol
LogP3.67
Rot. Bonds7

About (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076601) has the molecular formula C33H31N7O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118076601
Molecular FormulaC33H31N7O3
Molecular Weight573.66 g/mol
Exact Mass573.25
IUPAC Name(2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(C#N)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
InChIInChI=1S/C33H31N7O3/c1-20(35-2)31(41)38-28-19-40(32(42)23-11-13-36-14-12-23)30-15-21(16-34)7-10-29(30)39(33(28)43)18-26-24-5-3-4-6-27(24)37-17-25(26)22-8-9-22/h3-7,10-15,17,20,22,28,35H,8-9,18-19H2,1-2H3,(H,38,41)/t20-,28-/m0/s1
InChIKeyLKTPSSFKOOCJLH-MMTVBGGISA-N
XLogP3.67
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076601) is (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(C#N)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is LKTPSSFKOOCJLH-MMTVBGGISA-N. The full InChI is InChI=1S/C33H31N7O3/c1-20(35-2)31(41)38-28-19-40(32(42)23-11-13-36-14-12-23)30-15-21(16-34)7-10-29(30)39(33(28)43)18-26-24-5-3-4-6-27(24)37-17-25(26)22-8-9-22/h3-7,10-15,17,20,22,28,35H,8-9,18-19H2,1-2H3,(H,38,41)/t20-,28-/m0/s1.
What are the key properties of (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 573.66 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).