benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate

C31H34N4O5 — CID 59038135

About benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate

benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate (PubChem CID 59038135) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate
• PubChem CID: 59038135
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate
• SMILES: C/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
• InChI: InChI=1S/C31H34N4O5/c1-2-10-25(20-24-16-17-32-28(24)36)33-29(37)27(19-22-11-5-3-6-12-22)35-18-9-15-26(30(35)38)34-31(39)40-21-23-13-7-4-8-14-23/h2-15,18,24-25,27H,16-17,19-21H2,1H3,(H,32,36)(H,33,37)(H,34,39)/b10-2+/t24-,25+,27-/m0/s1
• InChIKey: FTINFLDCRVDRGF-JJHGOZPVSA-N
• XLogP: 3.97
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate?

The IUPAC name of benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate (CID 59038135) is benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate.

What is the SMILES notation for benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate?

The canonical SMILES for benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate is C/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O.

What is the InChIKey of benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate?

The InChIKey is FTINFLDCRVDRGF-JJHGOZPVSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-2-10-25(20-24-16-17-32-28(24)36)33-29(37)27(19-22-11-5-3-6-12-22)35-18-9-15-26(30(35)38)34-31(39)40-21-23-13-7-4-8-14-23/h2-15,18,24-25,27H,16-17,19-21H2,1H3,(H,32,36)(H,33,37)(H,34,39)/b10-2+/t24-,25+,27-/m0/s1.

What are the key properties of benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate?

benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate has a molecular weight of 542.64 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 59038135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).