benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C41H42N4O6S — CID 46244990

About benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 46244990) has the molecular formula C41H42N4O6S and a molecular weight of 718.88 g/mol. Its IUPAC name is benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 46244990
• Molecular Formula: C41H42N4O6S
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.28
• IUPAC Name: benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSCc2ccccc2)NC(=O)OCc2ccccc2)CO1
• InChI: InChI=1S/C41H42N4O6S/c1-41(27-51-41)37(46)34(21-28-13-5-2-6-14-28)43-38(47)35(22-31-23-42-33-20-12-11-19-32(31)33)44-39(48)36(26-52-25-30-17-9-4-10-18-30)45-40(49)50-24-29-15-7-3-8-16-29/h2-20,23,34-36,42H,21-22,24-27H2,1H3,(H,43,47)(H,44,48)(H,45,49)/t34-,35-,36-,41-/m0/s1
• InChIKey: HQCYAWYTKCEPGG-LLEFSFEXSA-N
• XLogP: 5.51
• TPSA: 141.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 46244990) is benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSCc2ccccc2)NC(=O)OCc2ccccc2)CO1.

What is the InChIKey of benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is HQCYAWYTKCEPGG-LLEFSFEXSA-N. The full InChI is InChI=1S/C41H42N4O6S/c1-41(27-51-41)37(46)34(21-28-13-5-2-6-14-28)43-38(47)35(22-31-23-42-33-20-12-11-19-32(31)33)44-39(48)36(26-52-25-30-17-9-4-10-18-30)45-40(49)50-24-29-15-7-3-8-16-29/h2-20,23,34-36,42H,21-22,24-27H2,1H3,(H,43,47)(H,44,48)(H,45,49)/t34-,35-,36-,41-/m0/s1.

What are the key properties of benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 718.88 g/mol, XLogP of 5.51, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 46244990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).