[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate

C34H51N3O7 — CID 4128004

About [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate

[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate (PubChem CID 4128004) has the molecular formula C34H51N3O7 and a molecular weight of 613.80 g/mol. Its IUPAC name is [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate
• PubChem CID: 4128004
• Molecular Formula: C34H51N3O7
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.37
• IUPAC Name: [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate
• SMILES: C=CCCCCC(=O)OCC(CCCCNC(=O)OCc1ccccc1)NC(=O)C(CC=C)CC(=O)NC1(CO)CCCC1
• InChI: InChI=1S/C34H51N3O7/c1-3-5-6-10-19-31(40)43-25-29(18-11-14-22-35-33(42)44-24-27-16-8-7-9-17-27)36-32(41)28(15-4-2)23-30(39)37-34(26-38)20-12-13-21-34/h3-4,7-9,16-17,28-29,38H,1-2,5-6,10-15,18-26H2,(H,35,42)(H,36,41)(H,37,39)
• InChIKey: ONEPSJAKMHQSEC-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate?

The IUPAC name of [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate (CID 4128004) is [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate.

What is the SMILES notation for [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate?

The canonical SMILES for [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate is C=CCCCCC(=O)OCC(CCCCNC(=O)OCc1ccccc1)NC(=O)C(CC=C)CC(=O)NC1(CO)CCCC1.

What is the InChIKey of [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate?

The InChIKey is ONEPSJAKMHQSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O7/c1-3-5-6-10-19-31(40)43-25-29(18-11-14-22-35-33(42)44-24-27-16-8-7-9-17-27)36-32(41)28(15-4-2)23-30(39)37-34(26-38)20-12-13-21-34/h3-4,7-9,16-17,28-29,38H,1-2,5-6,10-15,18-26H2,(H,35,42)(H,36,41)(H,37,39).

What are the key properties of [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate?

[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate has a molecular weight of 613.80 g/mol, XLogP of 4.86, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate is sourced from PubChem (CID 4128004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).