[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C54H57N3O10 — CID 4622984

About [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 4622984) has the molecular formula C54H57N3O10 and a molecular weight of 908.06 g/mol. Its IUPAC name is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-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-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 4622984
• Molecular Formula: C54H57N3O10
• Molecular Weight: 908.06 g/mol
• Exact Mass: 907.40
• IUPAC Name: [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-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(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C54H57N3O10/c1-3-5-25-48(57-54(63)67-35-47-45-23-14-12-21-43(45)44-22-13-15-24-46(44)47)52(61)66-36-49(53(62)65-34-39-19-10-7-11-20-39)56-51(60)40(16-4-2)31-50(59)55-41(32-58)30-37-26-28-42(29-27-37)64-33-38-17-8-6-9-18-38/h3-4,6-15,17-24,26-29,40-41,47-49,58H,1-2,5,16,25,30-36H2,(H,55,59)(H,56,60)(H,57,63)
• InChIKey: WCLYZUMAQQECJW-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 178.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.06
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-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-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 4622984) is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-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-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-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-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-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(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1.

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

The InChIKey is WCLYZUMAQQECJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57N3O10/c1-3-5-25-48(57-54(63)67-35-47-45-23-14-12-21-43(45)44-22-13-15-24-46(44)47)52(61)66-36-49(53(62)65-34-39-19-10-7-11-20-39)56-51(60)40(16-4-2)31-50(59)55-41(32-58)30-37-26-28-42(29-27-37)64-33-38-17-8-6-9-18-38/h3-4,6-15,17-24,26-29,40-41,47-49,58H,1-2,5,16,25,30-36H2,(H,55,59)(H,56,60)(H,57,63).

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

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 908.06 g/mol, XLogP of 7.51, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 4622984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).