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

C33H48N2O5 — CID 135738868

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

[1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate (PubChem CID 135738868) has the molecular formula C33H48N2O5 and a molecular weight of 552.76 g/mol. Its IUPAC name is [1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate
• PubChem CID: 135738868
• Molecular Formula: C33H48N2O5
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.36
• IUPAC Name: [1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)OCC1(NC(=O)[C@@H](CC=C)CC(=O)NC2(CO)CCCC2)CCCC1
• InChI: InChI=1S/C33H48N2O5/c1-3-5-7-17-28(22-26-15-8-6-9-16-26)31(39)40-25-33(20-12-13-21-33)35-30(38)27(14-4-2)23-29(37)34-32(24-36)18-10-11-19-32/h3-4,6,8-9,15-16,27-28,36H,1-2,5,7,10-14,17-25H2,(H,34,37)(H,35,38)/t27-,28+/m0/s1
• InChIKey: NFWCSHDTISEZJZ-WUFINQPMSA-N
• XLogP: 5.18
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	5.18
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 [1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate?

The IUPAC name of [1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate (CID 135738868) is [1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate.

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

The canonical SMILES for [1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OCC1(NC(=O)[C@@H](CC=C)CC(=O)NC2(CO)CCCC2)CCCC1.

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

The InChIKey is NFWCSHDTISEZJZ-WUFINQPMSA-N. The full InChI is InChI=1S/C33H48N2O5/c1-3-5-7-17-28(22-26-15-8-6-9-16-26)31(39)40-25-33(20-12-13-21-33)35-30(38)27(14-4-2)23-29(37)34-32(24-36)18-10-11-19-32/h3-4,6,8-9,15-16,27-28,36H,1-2,5,7,10-14,17-25H2,(H,34,37)(H,35,38)/t27-,28+/m0/s1.

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

[1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate has a molecular weight of 552.76 g/mol, XLogP of 5.18, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 135738868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).