tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate

C32H32N6O5 — CID 131736365

About tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 131736365) has the molecular formula C32H32N6O5 and a molecular weight of 580.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 131736365
• Molecular Formula: C32H32N6O5
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.24
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
• InChI: InChI=1S/C32H32N6O5/c1-20(34-31(41)43-32(2,3)4)29(39)35-24-19-42-28-16-10-9-15-27(28)37(30(24)40)18-23-22-12-6-8-14-26(22)38(36-23)25-13-7-5-11-21(25)17-33/h5-16,20,24H,18-19H2,1-4H3,(H,34,41)(H,35,39)/t20-,24-/m0/s1
• InChIKey: YBZOVLBEGRAKSX-RDPSFJRHSA-N
• XLogP: 4.22
• TPSA: 138.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 131736365) is tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is YBZOVLBEGRAKSX-RDPSFJRHSA-N. The full InChI is InChI=1S/C32H32N6O5/c1-20(34-31(41)43-32(2,3)4)29(39)35-24-19-42-28-16-10-9-15-27(28)37(30(24)40)18-23-22-12-6-8-14-26(22)38(36-23)25-13-7-5-11-21(25)17-33/h5-16,20,24H,18-19H2,1-4H3,(H,34,41)(H,35,39)/t20-,24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 580.65 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 131736365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).