benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C36H39N5O6 — CID 89313297

About benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 89313297) has the molecular formula C36H39N5O6 and a molecular weight of 637.74 g/mol. Its IUPAC name is benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 89313297
• Molecular Formula: C36H39N5O6
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.29
• IUPAC Name: benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=C(N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H39N5O6/c1-23(39-30(33(43)36(2)22-47-36)17-24-11-5-3-6-12-24)29(18-26-20-38-28-16-10-9-15-27(26)28)40-34(44)31(19-32(37)42)41-35(45)46-21-25-13-7-4-8-14-25/h3-16,20,29-31,38-39H,1,17-19,21-22H2,2H3,(H2,37,42)(H,40,44)(H,41,45)/t29-,30-,31-,36+/m0/s1
• InChIKey: AJFYYAXGOHBICH-NRPAOZQWSA-N
• XLogP: 3.44
• TPSA: 167.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
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-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 89313297) is benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is C=C(N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is AJFYYAXGOHBICH-NRPAOZQWSA-N. The full InChI is InChI=1S/C36H39N5O6/c1-23(39-30(33(43)36(2)22-47-36)17-24-11-5-3-6-12-24)29(18-26-20-38-28-16-10-9-15-27(26)28)40-34(44)31(19-32(37)42)41-35(45)46-21-25-13-7-4-8-14-25/h3-16,20,29-31,38-39H,1,17-19,21-22H2,2H3,(H2,37,42)(H,40,44)(H,41,45)/t29-,30-,31-,36+/m0/s1.

What are the key properties of benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 637.74 g/mol, XLogP of 3.44, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]but-3-en-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 89313297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).