[(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate

C35H46N2O5 — CID 135739356

About [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate

[(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate (PubChem CID 135739356) has the molecular formula C35H46N2O5 and a molecular weight of 574.76 g/mol. Its IUPAC name is [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 135739356
• Molecular Formula: C35H46N2O5
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.34
• IUPAC Name: [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)NC1(CO)CCCC1)c1ccccc1
• InChI: InChI=1S/C35H46N2O5/c1-3-5-8-20-30(23-27-16-9-6-10-17-27)34(41)42-31(28-18-11-7-12-19-28)25-36-33(40)29(15-4-2)24-32(39)37-35(26-38)21-13-14-22-35/h3-4,6-7,9-12,16-19,29-31,38H,1-2,5,8,13-15,20-26H2,(H,36,40)(H,37,39)/t29-,30+,31-/m0/s1
• InChIKey: GRQNBFLZMNOKOR-YPKYBTACSA-N
• XLogP: 5.61
• 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	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate?

The IUPAC name of [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate (CID 135739356) is [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate.

What is the SMILES notation for [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate?

The canonical SMILES for [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)NC1(CO)CCCC1)c1ccccc1.

What is the InChIKey of [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate?

The InChIKey is GRQNBFLZMNOKOR-YPKYBTACSA-N. The full InChI is InChI=1S/C35H46N2O5/c1-3-5-8-20-30(23-27-16-9-6-10-17-27)34(41)42-31(28-18-11-7-12-19-28)25-36-33(40)29(15-4-2)24-32(39)37-35(26-38)21-13-14-22-35/h3-4,6-7,9-12,16-19,29-31,38H,1-2,5,8,13-15,20-26H2,(H,36,40)(H,37,39)/t29-,30+,31-/m0/s1.

What are the key properties of [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate?

[(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 574.76 g/mol, XLogP of 5.61, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 135739356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).