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

C50H57N3O8 — CID 4088259

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

[1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 4088259) has the molecular formula C50H57N3O8 and a molecular weight of 828.02 g/mol. Its IUPAC name is [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 4088259
• Molecular Formula: C50H57N3O8
• Molecular Weight: 828.02 g/mol
• Exact Mass: 827.41
• IUPAC Name: [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1(NC(=O)C(CC=C)CC(=O)NC(CO)Cc2ccc(OCc3ccccc3)cc2)CCCC1
• InChI: InChI=1S/C50H57N3O8/c1-3-5-22-45(52-49(58)60-33-44-42-20-11-9-18-40(42)41-19-10-12-21-43(41)44)48(57)61-34-50(27-13-14-28-50)53-47(56)37(15-4-2)30-46(55)51-38(31-54)29-35-23-25-39(26-24-35)59-32-36-16-7-6-8-17-36/h3-4,6-12,16-21,23-26,37-38,44-45,54H,1-2,5,13-15,22,27-34H2,(H,51,55)(H,52,58)(H,53,56)
• InChIKey: QOPFNXMVDPWAEM-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.02
LogP ≤ 5	7.71
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 [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 4088259) is [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

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

The canonical SMILES for [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1(NC(=O)C(CC=C)CC(=O)NC(CO)Cc2ccc(OCc3ccccc3)cc2)CCCC1.

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

The InChIKey is QOPFNXMVDPWAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57N3O8/c1-3-5-22-45(52-49(58)60-33-44-42-20-11-9-18-40(42)41-19-10-12-21-43(41)44)48(57)61-34-50(27-13-14-28-50)53-47(56)37(15-4-2)30-46(55)51-38(31-54)29-35-23-25-39(26-24-35)59-32-36-16-7-6-8-17-36/h3-4,6-12,16-21,23-26,37-38,44-45,54H,1-2,5,13-15,22,27-34H2,(H,51,55)(H,52,58)(H,53,56).

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

[1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 828.02 g/mol, XLogP of 7.71, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 4088259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).