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

C29H26N8O2 — CID 122531569

IUPAC(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CNc2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C29H26N8O2/c1-18(32-2)28(38)34-23-16-33-22-13-19(14-30)11-12-27(22)36(29(23)39)17-24-21-8-4-6-10-26(21)37(35-24)25-9-5-3-7-20(25)15-31/h3-13,18,23,32-33H,16-17H2,1-2H3,(H,34,38)/t18-,23-/m0/s1
InChIKeyCWBVLVWXNPYBBJ-MBSDFSHPSA-N
MW518.58 g/mol
LogP2.82
Rot. Bonds6

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

(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 122531569) has the molecular formula C29H26N8O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-4,5-dihydro-3H-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-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID122531569
Molecular FormulaC29H26N8O2
Molecular Weight518.58 g/mol
Exact Mass518.22
IUPAC Name(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CNc2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C29H26N8O2/c1-18(32-2)28(38)34-23-16-33-22-13-19(14-30)11-12-27(22)36(29(23)39)17-24-21-8-4-6-10-26(21)37(35-24)25-9-5-3-7-20(25)15-31/h3-13,18,23,32-33H,16-17H2,1-2H3,(H,34,38)/t18-,23-/m0/s1
InChIKeyCWBVLVWXNPYBBJ-MBSDFSHPSA-N
XLogP2.82
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-4,5-dihydro-3H-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-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-4,5-dihydro-3H-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-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 122531569) is (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-4,5-dihydro-3H-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-4,5-dihydro-3H-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-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CNc2cc(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-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is CWBVLVWXNPYBBJ-MBSDFSHPSA-N. The full InChI is InChI=1S/C29H26N8O2/c1-18(32-2)28(38)34-23-16-33-22-13-19(14-30)11-12-27(22)36(29(23)39)17-24-21-8-4-6-10-26(21)37(35-24)25-9-5-3-7-20(25)15-31/h3-13,18,23,32-33H,16-17H2,1-2H3,(H,34,38)/t18-,23-/m0/s1.
What are the key properties of (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 518.58 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 122531569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).