[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C41H47N3O9 — CID 4185610

About [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 4185610) has the molecular formula C41H47N3O9 and a molecular weight of 725.84 g/mol. Its IUPAC name is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 4185610
• Molecular Formula: C41H47N3O9
• Molecular Weight: 725.84 g/mol
• Exact Mass: 725.33
• IUPAC Name: [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 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)NC(C)CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H47N3O9/c1-4-6-21-35(44-41(50)53-25-34-32-19-12-10-17-30(32)31-18-11-13-20-33(31)34)39(48)52-26-36(40(49)51-24-28-15-8-7-9-16-28)43-38(47)29(14-5-2)22-37(46)42-27(3)23-45/h4-5,7-13,15-20,27,29,34-36,45H,1-2,6,14,21-26H2,3H3,(H,42,46)(H,43,47)(H,44,50)
• InChIKey: FCUVEYOOHCRZMY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 169.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.84
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 4185610) is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-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-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The canonical SMILES for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 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)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-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The InChIKey is FCUVEYOOHCRZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O9/c1-4-6-21-35(44-41(50)53-25-34-32-19-12-10-17-30(32)31-18-11-13-20-33(31)34)39(48)52-26-36(40(49)51-24-28-15-8-7-9-16-28)43-38(47)29(14-5-2)22-37(46)42-27(3)23-45/h4-5,7-13,15-20,27,29,34-36,45H,1-2,6,14,21-26H2,3H3,(H,42,46)(H,43,47)(H,44,50).

What are the key properties of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 725.84 g/mol, XLogP of 4.71, 20 rotatable bonds, 4 hydrogen bond donors, and 9 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-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 4185610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).