benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate

C37H41N3O6 — CID 147205330

About benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate

benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate (PubChem CID 147205330) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate
• PubChem CID: 147205330
• Molecular Formula: C37H41N3O6
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.30
• IUPAC Name: benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate
• SMILES: CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C37H41N3O6/c1-24(2)33(40-36(44)45-22-26-14-8-5-9-15-26)32(41)20-27(19-28-21-38-30-17-11-10-16-29(28)30)35(43)39-31(34(42)37(3)23-46-37)18-25-12-6-4-7-13-25/h4-17,21,24,27,31,33,38H,18-20,22-23H2,1-3H3,(H,39,43)(H,40,44)/t27-,31+,33-,37-/m1/s1
• InChIKey: CEDPEUBEPBVPRO-WYBSMIPKSA-N
• XLogP: 5.32
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate?

The IUPAC name of benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate (CID 147205330) is benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate?

The canonical SMILES for benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate is CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate?

The InChIKey is CEDPEUBEPBVPRO-WYBSMIPKSA-N. The full InChI is InChI=1S/C37H41N3O6/c1-24(2)33(40-36(44)45-22-26-14-8-5-9-15-26)32(41)20-27(19-28-21-38-30-17-11-10-16-29(28)30)35(43)39-31(34(42)37(3)23-46-37)18-25-12-6-4-7-13-25/h4-17,21,24,27,31,33,38H,18-20,22-23H2,1-3H3,(H,39,43)(H,40,44)/t27-,31+,33-,37-/m1/s1.

What are the key properties of benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate?

benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate has a molecular weight of 623.75 g/mol, XLogP of 5.32, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R,6R)-6-(1H-indol-3-ylmethyl)-2-methyl-7-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 147205330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).