benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C34H36N4O7 — CID 87280977

About benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 87280977) has the molecular formula C34H36N4O7 and a molecular weight of 612.68 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 87280977
• Molecular Formula: C34H36N4O7
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.26
• IUPAC Name: benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)C1(C)CO1
• InChI: InChI=1S/C34H36N4O7/c1-21(36-33(43)44-19-23-8-4-3-5-9-23)31(41)38-29(17-24-18-35-27-11-7-6-10-26(24)27)32(42)37-28(30(40)34(2)20-45-34)16-22-12-14-25(39)15-13-22/h3-15,18,21,28-29,35,39H,16-17,19-20H2,1-2H3,(H,36,43)(H,37,42)(H,38,41)/t21-,28?,29+,34?/m1/s1
• InChIKey: LUDHEBVVMOZTLT-XYJMPKHASA-N
• XLogP: 3.30
• TPSA: 162.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	3.30
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-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 87280977) is benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)C1(C)CO1.

What is the InChIKey of benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is LUDHEBVVMOZTLT-XYJMPKHASA-N. The full InChI is InChI=1S/C34H36N4O7/c1-21(36-33(43)44-19-23-8-4-3-5-9-23)31(41)38-29(17-24-18-35-27-11-7-6-10-26(24)27)32(42)37-28(30(40)34(2)20-45-34)16-22-12-14-25(39)15-13-22/h3-15,18,21,28-29,35,39H,16-17,19-20H2,1-2H3,(H,36,43)(H,37,42)(H,38,41)/t21-,28?,29+,34?/m1/s1.

What are the key properties of benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 612.68 g/mol, XLogP of 3.30, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[[(2S)-1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87280977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).