[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate

C33H42N2O7 — CID 5014976

About [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate (PubChem CID 5014976) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
• PubChem CID: 5014976
• Molecular Formula: C33H42N2O7
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.30
• IUPAC Name: [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
• SMILES: C=CCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(C)CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H42N2O7/c1-4-6-18-28(19-25-14-9-7-10-15-25)32(39)42-23-29(33(40)41-22-26-16-11-8-12-17-26)35-31(38)27(13-5-2)20-30(37)34-24(3)21-36/h4-5,7-12,14-17,24,27-29,36H,1-2,6,13,18-23H2,3H3,(H,34,37)(H,35,38)
• InChIKey: GJCJOZCSKKASGA-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	3.66
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 [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?

The IUPAC name of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate (CID 5014976) is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate.

What is the SMILES notation for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?

The canonical SMILES for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate is C=CCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(C)CO)C(=O)OCc1ccccc1.

What is the InChIKey of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?

The InChIKey is GJCJOZCSKKASGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O7/c1-4-6-18-28(19-25-14-9-7-10-15-25)32(39)42-23-29(33(40)41-22-26-16-11-8-12-17-26)35-31(38)27(13-5-2)20-30(37)34-24(3)21-36/h4-5,7-12,14-17,24,27-29,36H,1-2,6,13,18-23H2,3H3,(H,34,37)(H,35,38).

What are the key properties of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate?

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate has a molecular weight of 578.71 g/mol, XLogP of 3.66, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate is sourced from PubChem (CID 5014976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).