[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate

C34H46N2O6 — CID 3551470

About [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate (PubChem CID 3551470) has the molecular formula C34H46N2O6 and a molecular weight of 578.75 g/mol. Its IUPAC name is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate
• PubChem CID: 3551470
• Molecular Formula: C34H46N2O6
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.34
• IUPAC Name: [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate
• SMILES: C=CCCCC(Cc1ccccc1)C(=O)OC(c1ccccc1)C(COC)NC(=O)C(CC=C)CC(=O)NC(C)CO
• InChI: InChI=1S/C34H46N2O6/c1-5-7-10-20-29(21-26-16-11-8-12-17-26)34(40)42-32(27-18-13-9-14-19-27)30(24-41-4)36-33(39)28(15-6-2)22-31(38)35-25(3)23-37/h5-6,8-9,11-14,16-19,25,28-30,32,37H,1-2,7,10,15,20-24H2,3-4H3,(H,35,38)(H,36,39)
• InChIKey: GLHRLGVYCUTBQO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate?

The IUPAC name of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate (CID 3551470) is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate.

What is the SMILES notation for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate?

The canonical SMILES for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate is C=CCCCC(Cc1ccccc1)C(=O)OC(c1ccccc1)C(COC)NC(=O)C(CC=C)CC(=O)NC(C)CO.

What is the InChIKey of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate?

The InChIKey is GLHRLGVYCUTBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O6/c1-5-7-10-20-29(21-26-16-11-8-12-17-26)34(40)42-32(27-18-13-9-14-19-27)30(24-41-4)36-33(39)28(15-6-2)22-31(38)35-25(3)23-37/h5-6,8-9,11-14,16-19,25,28-30,32,37H,1-2,7,10,15,20-24H2,3-4H3,(H,35,38)(H,36,39).

What are the key properties of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate?

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate has a molecular weight of 578.75 g/mol, XLogP of 4.70, 20 rotatable bonds, 3 hydrogen bond donors, and 6 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-methoxy-1-phenylpropyl] 2-benzylhept-6-enoate is sourced from PubChem (CID 3551470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).