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

C30H43N3O7 — CID 5235556

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

[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 5235556) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 5235556
• Molecular Formula: C30H43N3O7
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.31
• IUPAC Name: [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CCC(CC(=O)NC1(CO)CCCC1)C(=O)NC(C)(C)COC(=O)C(CC=C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H43N3O7/c1-5-12-23(18-25(35)32-30(20-34)16-10-11-17-30)26(36)33-29(3,4)21-40-27(37)24(13-6-2)31-28(38)39-19-22-14-8-7-9-15-22/h5-9,14-15,23-24,34H,1-2,10-13,16-21H2,3-4H3,(H,31,38)(H,32,35)(H,33,36)
• InChIKey: WEDIJDWXJBUSPR-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The IUPAC name of [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 5235556) is [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate.

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

The canonical SMILES for [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CCC(CC(=O)NC1(CO)CCCC1)C(=O)NC(C)(C)COC(=O)C(CC=C)NC(=O)OCc1ccccc1.

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

The InChIKey is WEDIJDWXJBUSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O7/c1-5-12-23(18-25(35)32-30(20-34)16-10-11-17-30)26(36)33-29(3,4)21-40-27(37)24(13-6-2)31-28(38)39-19-22-14-8-7-9-15-22/h5-9,14-15,23-24,34H,1-2,10-13,16-21H2,3-4H3,(H,31,38)(H,32,35)(H,33,36).

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

[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 557.69 g/mol, XLogP of 3.30, 16 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]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 5235556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).