tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate

C31H31N5O4 — CID 14208197

About tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate (PubChem CID 14208197) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate
• PubChem CID: 14208197
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
• InChI: InChI=1S/C31H31N5O4/c1-31(2,3)40-30(39)34-25(17-20-18-32-23-15-9-7-13-21(20)23)28(37)36-27-29(38)33-24-16-10-8-14-22(24)26(35-27)19-11-5-4-6-12-19/h4-16,18,25,27,32H,17H2,1-3H3,(H,33,38)(H,34,39)(H,36,37)/t25-,27?/m0/s1
• InChIKey: KQQMQTXLAKMJCT-PVCWFJFTSA-N
• XLogP: 4.54
• TPSA: 124.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate (CID 14208197) is tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O.

What is the InChIKey of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate?

The InChIKey is KQQMQTXLAKMJCT-PVCWFJFTSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-31(2,3)40-30(39)34-25(17-20-18-32-23-15-9-7-13-21(20)23)28(37)36-27-29(38)33-24-16-10-8-14-22(24)26(35-27)19-11-5-4-6-12-19/h4-16,18,25,27,32H,17H2,1-3H3,(H,33,38)(H,34,39)(H,36,37)/t25-,27?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 4.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 14208197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).