tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C35H39FN4O4 — CID 70689205

About tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70689205) has the molecular formula C35H39FN4O4 and a molecular weight of 598.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 70689205
• Molecular Formula: C35H39FN4O4
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.30
• IUPAC Name: tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CC2N=C(c3ccccc3F)c3ccccc3NC2=O)c2ccccc21
• InChI: InChI=1S/C35H39FN4O4/c1-21(2)18-29(39-34(43)44-35(3,4)5)33(42)40-20-22(23-12-8-11-17-30(23)40)19-28-32(41)38-27-16-10-7-14-25(27)31(37-28)24-13-6-9-15-26(24)36/h6-17,21-22,28-29H,18-20H2,1-5H3,(H,38,41)(H,39,43)/t22-,28?,29-/m0/s1
• InChIKey: BSXZEHXTYSTKIC-XLYGJBJISA-N
• XLogP: 6.44
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 70689205) is tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CC2N=C(c3ccccc3F)c3ccccc3NC2=O)c2ccccc21.

What is the InChIKey of tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is BSXZEHXTYSTKIC-XLYGJBJISA-N. The full InChI is InChI=1S/C35H39FN4O4/c1-21(2)18-29(39-34(43)44-35(3,4)5)33(42)40-20-22(23-12-8-11-17-30(23)40)19-28-32(41)38-27-16-10-7-14-25(27)31(37-28)24-13-6-9-15-26(24)36/h6-17,21-22,28-29H,18-20H2,1-5H3,(H,38,41)(H,39,43)/t22-,28?,29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 598.72 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70689205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).