[1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-benzylhept-6-enoate

C43H54N2O6 — CID 4088412

About [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-benzylhept-6-enoate

[1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-benzylhept-6-enoate (PubChem CID 4088412) has the molecular formula C43H54N2O6 and a molecular weight of 694.91 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-benzylhept-6-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-benzylhept-6-enoate
• PubChem CID: 4088412
• Molecular Formula: C43H54N2O6
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.40
• IUPAC Name: [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-benzylhept-6-enoate
• SMILES: C=CCCCC(Cc1ccccc1)C(=O)OCC1(NC(=O)C(CC=C)CC(=O)NC(CO)Cc2ccc(OCc3ccccc3)cc2)CCCC1
• InChI: InChI=1S/C43H54N2O6/c1-3-5-8-20-37(27-33-16-9-6-10-17-33)42(49)51-32-43(25-13-14-26-43)45-41(48)36(15-4-2)29-40(47)44-38(30-46)28-34-21-23-39(24-22-34)50-31-35-18-11-7-12-19-35/h3-4,6-7,9-12,16-19,21-24,36-38,46H,1-2,5,8,13-15,20,25-32H2,(H,44,47)(H,45,48)
• InChIKey: DEWSAIQATHOQBR-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzylhept-6-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-benzylhept-6-enoate (CID 4088412) is [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-benzylhept-6-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-benzylhept-6-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-benzylhept-6-enoate is C=CCCCC(Cc1ccccc1)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-benzylhept-6-enoate?

The InChIKey is DEWSAIQATHOQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N2O6/c1-3-5-8-20-37(27-33-16-9-6-10-17-33)42(49)51-32-43(25-13-14-26-43)45-41(48)36(15-4-2)29-40(47)44-38(30-46)28-34-21-23-39(24-22-34)50-31-35-18-11-7-12-19-35/h3-4,6-7,9-12,16-19,21-24,36-38,46H,1-2,5,8,13-15,20,25-32H2,(H,44,47)(H,45,48).

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-benzylhept-6-enoate?

[1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-benzylhept-6-enoate has a molecular weight of 694.91 g/mol, XLogP of 7.05, 22 rotatable bonds, 3 hydrogen bond donors, and 6 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-benzylhept-6-enoate is sourced from PubChem (CID 4088412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).