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

C35H29N9O3 — CID 118077220

About (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-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-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077220) has the molecular formula C35H29N9O3 and a molecular weight of 623.68 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-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-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118077220
• Molecular Formula: C35H29N9O3
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.24
• IUPAC Name: (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
• InChI: InChI=1S/C35H29N9O3/c1-22(38-2)33(45)40-28-21-43(34(46)24-13-15-39-16-14-24)32-17-23(18-36)11-12-31(32)42(35(28)47)20-27-26-8-4-6-10-30(26)44(41-27)29-9-5-3-7-25(29)19-37/h3-17,22,28,38H,20-21H2,1-2H3,(H,40,45)/t22-,28-/m0/s1
• InChIKey: QZIVNKNQWYOBJD-DWACAAAGSA-N
• XLogP: 3.45
• TPSA: 160.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-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-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077220) is (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-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-[[1-(2-cyanophenyl)indazol-3-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-[[1-(2-cyanophenyl)indazol-3-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(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.

What is the InChIKey of (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is QZIVNKNQWYOBJD-DWACAAAGSA-N. The full InChI is InChI=1S/C35H29N9O3/c1-22(38-2)33(45)40-28-21-43(34(46)24-13-15-39-16-14-24)32-17-23(18-36)11-12-31(32)42(35(28)47)20-27-26-8-4-6-10-30(26)44(41-27)29-9-5-3-7-25(29)19-37/h3-17,22,28,38H,20-21H2,1-2H3,(H,40,45)/t22-,28-/m0/s1.

What are the key properties of (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-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-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 623.68 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-5-(pyridine-4-carbonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).