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

C31H28N8O3 — CID 118076889

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

(2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076889) has the molecular formula C31H28N8O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118076889
• Molecular Formula: C31H28N8O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.23
• IUPAC Name: (2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
• InChI: InChI=1S/C31H28N8O3/c1-19(34-3)30(41)35-25-18-37(20(2)40)29-14-21(15-32)12-13-28(29)38(31(25)42)17-24-23-9-5-7-11-27(23)39(36-24)26-10-6-4-8-22(26)16-33/h4-14,19,25,34H,17-18H2,1-3H3,(H,35,41)/t19-,25-/m0/s1
• InChIKey: QGHSMBWRUAZMSH-DFBJGRDBSA-N
• XLogP: 2.76
• TPSA: 147.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076889) is (2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.

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

The InChIKey is QGHSMBWRUAZMSH-DFBJGRDBSA-N. The full InChI is InChI=1S/C31H28N8O3/c1-19(34-3)30(41)35-25-18-37(20(2)40)29-14-21(15-32)12-13-28(29)38(31(25)42)17-24-23-9-5-7-11-27(23)39(36-24)26-10-6-4-8-22(26)16-33/h4-14,19,25,34H,17-18H2,1-3H3,(H,35,41)/t19-,25-/m0/s1.

What are the key properties of (2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

(2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 560.62 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).