benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate

C37H42N4O6 — CID 71609609

About benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 71609609) has the molecular formula C37H42N4O6 and a molecular weight of 638.77 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 71609609
• Molecular Formula: C37H42N4O6
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.31
• IUPAC Name: benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@]1(C)CO1
• InChI: InChI=1S/C37H42N4O6/c1-4-24(2)32(41-36(45)46-22-26-15-9-6-10-16-26)35(44)40-31(20-27-21-38-29-18-12-11-17-28(27)29)34(43)39-30(33(42)37(3)23-47-37)19-25-13-7-5-8-14-25/h5-18,21,24,30-32,38H,4,19-20,22-23H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)/t24-,30-,31-,32+,37-/m0/s1
• InChIKey: QXYSUYGCJNERDT-OYKKIOMASA-N
• XLogP: 4.62
• TPSA: 141.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
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-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate (CID 71609609) is benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@]1(C)CO1.

What is the InChIKey of benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is QXYSUYGCJNERDT-OYKKIOMASA-N. The full InChI is InChI=1S/C37H42N4O6/c1-4-24(2)32(41-36(45)46-22-26-15-9-6-10-16-26)35(44)40-31(20-27-21-38-29-18-12-11-17-28(27)29)34(43)39-30(33(42)37(3)23-47-37)19-25-13-7-5-8-14-25/h5-18,21,24,30-32,38H,4,19-20,22-23H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)/t24-,30-,31-,32+,37-/m0/s1.

What are the key properties of benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 638.77 g/mol, XLogP of 4.62, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3S)-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]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 71609609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).