[1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate

C31H43N3O7 — CID 4070849

About [1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate

[1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 4070849) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is [1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 4070849
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: [1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CCC(CC(=O)N1CCCC1CO)C(=O)NC1(COC(=O)C(CC=C)NC(=O)OCc2ccccc2)CCCC1
• InChI: InChI=1S/C31H43N3O7/c1-3-11-24(19-27(36)34-18-10-15-25(34)20-35)28(37)33-31(16-8-9-17-31)22-41-29(38)26(12-4-2)32-30(39)40-21-23-13-6-5-7-14-23/h3-7,13-14,24-26,35H,1-2,8-12,15-22H2,(H,32,39)(H,33,37)
• InChIKey: BRAWTVYJAALVJG-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
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 [1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The IUPAC name of [1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 4070849) is [1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate.

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

The canonical SMILES for [1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CCC(CC(=O)N1CCCC1CO)C(=O)NC1(COC(=O)C(CC=C)NC(=O)OCc2ccccc2)CCCC1.

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

The InChIKey is BRAWTVYJAALVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-3-11-24(19-27(36)34-18-10-15-25(34)20-35)28(37)33-31(16-8-9-17-31)22-41-29(38)26(12-4-2)32-30(39)40-21-23-13-6-5-7-14-23/h3-7,13-14,24-26,35H,1-2,8-12,15-22H2,(H,32,39)(H,33,37).

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

[1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 569.70 g/mol, XLogP of 3.40, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 4070849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).