[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C46H57N3O7 — CID 3313240

About [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 3313240) has the molecular formula C46H57N3O7 and a molecular weight of 763.98 g/mol. Its IUPAC name is [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 3313240
• Molecular Formula: C46H57N3O7
• Molecular Weight: 763.98 g/mol
• Exact Mass: 763.42
• IUPAC Name: [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(CC1CCCCC1)NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C46H57N3O7/c1-3-5-25-42(48-46(54)56-32-41-39-23-14-12-21-37(39)38-22-13-15-24-40(38)41)45(53)55-31-36(28-33-17-8-6-9-18-33)47-44(52)35(16-4-2)29-43(51)49(26-27-50)30-34-19-10-7-11-20-34/h3-4,7,10-15,19-24,33,35-36,41-42,50H,1-2,5-6,8-9,16-18,25-32H2,(H,47,52)(H,48,54)
• InChIKey: JCNJNUXJVBVTSV-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.98
LogP ≤ 5	7.46
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-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 3313240) is [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

What is the SMILES notation for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The canonical SMILES for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(CC1CCCCC1)NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1.

What is the InChIKey of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The InChIKey is JCNJNUXJVBVTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N3O7/c1-3-5-25-42(48-46(54)56-32-41-39-23-14-12-21-37(39)38-22-13-15-24-40(38)41)45(53)55-31-36(28-33-17-8-6-9-18-33)47-44(52)35(16-4-2)29-43(51)49(26-27-50)30-34-19-10-7-11-20-34/h3-4,7,10-15,19-24,33,35-36,41-42,50H,1-2,5-6,8-9,16-18,25-32H2,(H,47,52)(H,48,54).

What are the key properties of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 763.98 g/mol, XLogP of 7.46, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-cyclohexylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 3313240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).