benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C31H40N4O7 — CID 155470348

About benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 155470348) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 155470348
• Molecular Formula: C31H40N4O7
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.29
• IUPAC Name: benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)C(Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCC1CCNC1=O
• InChI: InChI=1S/C31H40N4O7/c1-20(2)16-26(29(39)33-24(18-36)11-10-23-14-15-32-28(23)38)34-30(40)27(17-21-8-12-25(37)13-9-21)35-31(41)42-19-22-6-4-3-5-7-22/h3-9,12-13,18,20,23-24,26-27,37H,10-11,14-17,19H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)/t23?,24-,26-,27?/m0/s1
• InChIKey: PBZLYJRZIHFGQN-XYGNHZRLSA-N
• XLogP: 2.36
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 155470348) is benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)C(Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCC1CCNC1=O.

What is the InChIKey of benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is PBZLYJRZIHFGQN-XYGNHZRLSA-N. The full InChI is InChI=1S/C31H40N4O7/c1-20(2)16-26(29(39)33-24(18-36)11-10-23-14-15-32-28(23)38)34-30(40)27(17-21-8-12-25(37)13-9-21)35-31(41)42-19-22-6-4-3-5-7-22/h3-9,12-13,18,20,23-24,26-27,37H,10-11,14-17,19H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)/t23?,24-,26-,27?/m0/s1.

What are the key properties of benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 580.68 g/mol, XLogP of 2.36, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155470348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).