[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate

C39H54N2O6 — CID 6606566

About [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate

[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate (PubChem CID 6606566) has the molecular formula C39H54N2O6 and a molecular weight of 646.87 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate.

Molecular Properties

• Compound Name: [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate
• PubChem CID: 6606566
• Molecular Formula: C39H54N2O6
• Molecular Weight: 646.87 g/mol
• Exact Mass: 646.40
• IUPAC Name: [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate
• SMILES: C=CCCCCC(=O)OC[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C39H54N2O6/c1-3-5-6-13-19-38(44)47-29-35(25-30-15-9-7-10-16-30)41-39(45)33(14-4-2)26-37(43)40-34(27-42)24-31-20-22-36(23-21-31)46-28-32-17-11-8-12-18-32/h3-4,8,11-12,17-18,20-23,30,33-35,42H,1-2,5-7,9-10,13-16,19,24-29H2,(H,40,43)(H,41,45)/t33-,34+,35+/m1/s1
• InChIKey: SIMZGTUFXHBOSK-PLJDCMBSSA-N
• XLogP: 6.61
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.87
LogP ≤ 5	6.61
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 [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate?

The IUPAC name of [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate (CID 6606566) is [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate.

What is the SMILES notation for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate?

The canonical SMILES for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate is C=CCCCCC(=O)OC[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate?

The InChIKey is SIMZGTUFXHBOSK-PLJDCMBSSA-N. The full InChI is InChI=1S/C39H54N2O6/c1-3-5-6-13-19-38(44)47-29-35(25-30-15-9-7-10-16-30)41-39(45)33(14-4-2)26-37(43)40-34(27-42)24-31-20-22-36(23-21-31)46-28-32-17-11-8-12-18-32/h3-4,8,11-12,17-18,20-23,30,33-35,42H,1-2,5-7,9-10,13-16,19,24-29H2,(H,40,43)(H,41,45)/t33-,34+,35+/m1/s1.

What are the key properties of [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate?

[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate has a molecular weight of 646.87 g/mol, XLogP of 6.61, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate is sourced from PubChem (CID 6606566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).