[(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate

C35H46N2O5 — CID 6606127

About [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate

[(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate (PubChem CID 6606127) has the molecular formula C35H46N2O5 and a molecular weight of 574.76 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
• PubChem CID: 6606127
• Molecular Formula: C35H46N2O5
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.34
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)NC1(CO)CCCC1
• InChI: InChI=1S/C35H46N2O5/c1-3-5-19-30(22-27-15-8-6-9-16-27)34(41)42-25-31(23-28-17-10-7-11-18-28)36-33(40)29(14-4-2)24-32(39)37-35(26-38)20-12-13-21-35/h3-4,6-11,15-18,29-31,38H,1-2,5,12-14,19-26H2,(H,36,40)(H,37,39)/t29-,30-,31+/m1/s1
• InChIKey: FFCLUSCYQKVDMM-OLUZHXLYSA-N
• XLogP: 5.09
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate (CID 6606127) is [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate.

What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)NC1(CO)CCCC1.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate?

The InChIKey is FFCLUSCYQKVDMM-OLUZHXLYSA-N. The full InChI is InChI=1S/C35H46N2O5/c1-3-5-19-30(22-27-15-8-6-9-16-27)34(41)42-25-31(23-28-17-10-7-11-18-28)36-33(40)29(14-4-2)24-32(39)37-35(26-38)20-12-13-21-35/h3-4,6-11,15-18,29-31,38H,1-2,5,12-14,19-26H2,(H,36,40)(H,37,39)/t29-,30-,31+/m1/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate?

[(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate has a molecular weight of 574.76 g/mol, XLogP of 5.09, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 6606127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).