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

C38H35N7O4 — CID 90082539

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

(2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90082539) has the molecular formula C38H35N7O4 and a molecular weight of 653.74 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 90082539
• Molecular Formula: C38H35N7O4
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.28
• IUPAC Name: (2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(=O)c2ccc(C(C)=O)cc2)[C@H]1C
• InChI: InChI=1S/C38H35N7O4/c1-23(40-4)36(47)41-35-24(2)44(37(48)27-19-17-26(18-20-27)25(3)46)34-16-10-9-15-33(34)43(38(35)49)22-30-29-12-6-8-14-32(29)45(42-30)31-13-7-5-11-28(31)21-39/h5-20,23-24,35,40H,22H2,1-4H3,(H,41,47)/t23-,24-,35-/m0/s1
• InChIKey: VYMJMIRROUFMMY-ZHCZTUKZSA-N
• XLogP: 4.77
• TPSA: 140.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 90082539) is (2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(=O)c2ccc(C(C)=O)cc2)[C@H]1C.

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

The InChIKey is VYMJMIRROUFMMY-ZHCZTUKZSA-N. The full InChI is InChI=1S/C38H35N7O4/c1-23(40-4)36(47)41-35-24(2)44(37(48)27-19-17-26(18-20-27)25(3)46)34-16-10-9-15-33(34)43(38(35)49)22-30-29-12-6-8-14-32(29)45(42-30)31-13-7-5-11-28(31)21-39/h5-20,23-24,35,40H,22H2,1-4H3,(H,41,47)/t23-,24-,35-/m0/s1.

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

(2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 653.74 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90082539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).