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

C50H52N4O8 — CID 4591863

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

[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 4591863) has the molecular formula C50H52N4O8 and a molecular weight of 836.99 g/mol. Its IUPAC name is [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 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-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 4591863
• Molecular Formula: C50H52N4O8
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.38
• IUPAC Name: [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C50H52N4O8/c1-3-5-24-44(53-50(60)62-32-43-41-22-13-11-20-39(41)40-21-12-14-23-42(40)43)49(59)61-33-45(48(58)51-38-26-25-35-18-9-10-19-36(35)29-38)52-47(57)37(15-4-2)30-46(56)54(27-28-55)31-34-16-7-6-8-17-34/h3-4,6-14,16-23,25-26,29,37,43-45,55H,1-2,5,15,24,27-28,30-33H2,(H,51,58)(H,52,57)(H,53,60)
• InChIKey: DOIQHLVELDAZTJ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(naphthalen-2-ylamino)-3-oxopropyl] 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-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 4591863) is [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 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-(naphthalen-2-ylamino)-3-oxopropyl] 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-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is DOIQHLVELDAZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N4O8/c1-3-5-24-44(53-50(60)62-32-43-41-22-13-11-20-39(41)40-21-12-14-23-42(40)43)49(59)61-33-45(48(58)51-38-26-25-35-18-9-10-19-36(35)29-38)52-47(57)37(15-4-2)30-46(56)54(27-28-55)31-34-16-7-6-8-17-34/h3-4,6-14,16-23,25-26,29,37,43-45,55H,1-2,5,15,24,27-28,30-33H2,(H,51,58)(H,52,57)(H,53,60).

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

[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 836.99 g/mol, XLogP of 7.28, 21 rotatable bonds, 4 hydrogen bond donors, and 8 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-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 4591863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).