benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

C36H39N5O7 — CID 24780193

About benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 24780193) has the molecular formula C36H39N5O7 and a molecular weight of 653.74 g/mol. Its IUPAC name is benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 24780193
• Molecular Formula: C36H39N5O7
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.28
• IUPAC Name: benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CC1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)CO1
• InChI: InChI=1S/C36H39N5O7/c1-36(22-48-36)32(43)29(18-23-10-4-2-5-11-23)39-34(45)30(19-25-20-38-27-15-9-8-14-26(25)27)40-33(44)28(16-17-31(37)42)41-35(46)47-21-24-12-6-3-7-13-24/h2-15,20,28-30,38H,16-19,21-22H2,1H3,(H2,37,42)(H,39,45)(H,40,44)(H,41,46)/t28-,29-,30-,36?/m0/s1
• InChIKey: WXFOWGJWNVSZNZ-KUYBKGITSA-N
• XLogP: 2.84
• TPSA: 185.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	2.84
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)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 24780193) is benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is CC1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)CO1.

What is the InChIKey of benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is WXFOWGJWNVSZNZ-KUYBKGITSA-N. The full InChI is InChI=1S/C36H39N5O7/c1-36(22-48-36)32(43)29(18-23-10-4-2-5-11-23)39-34(45)30(19-25-20-38-27-15-9-8-14-26(25)27)40-33(44)28(16-17-31(37)42)41-35(46)47-21-24-12-6-3-7-13-24/h2-15,20,28-30,38H,16-19,21-22H2,1H3,(H2,37,42)(H,39,45)(H,40,44)(H,41,46)/t28-,29-,30-,36?/m0/s1.

What are the key properties of benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 653.74 g/mol, XLogP of 2.84, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 24780193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).