(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide

C34H32N6O4 — CID 90060642

About (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (PubChem CID 90060642) has the molecular formula C34H32N6O4 and a molecular weight of 588.67 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
• PubChem CID: 90060642
• Molecular Formula: C34H32N6O4
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.25
• IUPAC Name: (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cc(C#N)n3-c2ccccc2C#N)c2ccccc2OC12CCOCC2
• InChI: InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(29-11-5-6-13-30(29)44-34(31)14-16-43-17-15-34)21-24-9-7-12-28-26(24)18-25(20-36)40(28)27-10-4-3-8-23(27)19-35/h3-13,18,22,31,37H,14-17,21H2,1-2H3,(H,38,41)/t22-,31+/m0/s1
• InChIKey: NOHIOXNNRUHMPA-WKRVVKTRSA-N
• XLogP: 3.94
• TPSA: 132.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (CID 90060642) is (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cc(C#N)n3-c2ccccc2C#N)c2ccccc2OC12CCOCC2.

What is the InChIKey of (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?

The InChIKey is NOHIOXNNRUHMPA-WKRVVKTRSA-N. The full InChI is InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(29-11-5-6-13-30(29)44-34(31)14-16-43-17-15-34)21-24-9-7-12-28-26(24)18-25(20-36)40(28)27-10-4-3-8-23(27)19-35/h3-13,18,22,31,37H,14-17,21H2,1-2H3,(H,38,41)/t22-,31+/m0/s1.

What are the key properties of (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?

(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide has a molecular weight of 588.67 g/mol, XLogP of 3.94, 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-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90060642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).