[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C48H52N4O7 — CID 5085299

About [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 5085299) has the molecular formula C48H52N4O7 and a molecular weight of 796.96 g/mol. Its IUPAC name is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 5085299
• Molecular Formula: C48H52N4O7
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.38
• IUPAC Name: [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C48H52N4O7/c1-3-5-23-44(52-48(57)59-31-42-40-21-11-9-19-38(40)39-20-10-12-22-41(39)42)47(56)58-30-36(26-34-28-49-43-24-14-13-18-37(34)43)51-46(55)33(15-4-2)27-45(54)50-35(29-53)25-32-16-7-6-8-17-32/h3-4,6-14,16-22,24,28,33,35-36,42,44,49,53H,1-2,5,15,23,25-27,29-31H2,(H,50,54)(H,51,55)(H,52,57)
• InChIKey: KWZUTWZPGVZNJN-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 158.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	5
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-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 5085299) is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

What is the SMILES notation for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The canonical SMILES for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1.

What is the InChIKey of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The InChIKey is KWZUTWZPGVZNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N4O7/c1-3-5-23-44(52-48(57)59-31-42-40-21-11-9-19-38(40)39-20-10-12-22-41(39)42)47(56)58-30-36(26-34-28-49-43-24-14-13-18-37(34)43)51-46(55)33(15-4-2)27-45(54)50-35(29-53)25-32-16-7-6-8-17-32/h3-4,6-14,16-22,24,28,33,35-36,42,44,49,53H,1-2,5,15,23,25-27,29-31H2,(H,50,54)(H,51,55)(H,52,57).

What are the key properties of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 796.96 g/mol, XLogP of 6.91, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 5085299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).