2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

C35H54N2O7S — CID 91367827

About 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (PubChem CID 91367827) has the molecular formula C35H54N2O7S and a molecular weight of 646.89 g/mol. Its IUPAC name is 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
• PubChem CID: 91367827
• Molecular Formula: C35H54N2O7S
• Molecular Weight: 646.89 g/mol
• Exact Mass: 646.37
• IUPAC Name: 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)C(CCC(O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H54N2O7S/c1-25(2)13-11-14-26(3)15-12-16-27(4)21-22-45-24-30(33(40)41)36-32(39)29(37-34(42)44-35(5,6)7)19-20-31(38)43-23-28-17-9-8-10-18-28/h8-10,13,15,17-18,21,29-31,38H,11-12,14,16,19-20,22-24H2,1-7H3,(H,36,39)(H,37,42)(H,40,41)
• InChIKey: VBQUUPHUJVCEPH-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.89
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

The IUPAC name of 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (CID 91367827) is 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

What is the SMILES notation for 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

The canonical SMILES for 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)C(CCC(O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

The InChIKey is VBQUUPHUJVCEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O7S/c1-25(2)13-11-14-26(3)15-12-16-27(4)21-22-45-24-30(33(40)41)36-32(39)29(37-34(42)44-35(5,6)7)19-20-31(38)43-23-28-17-9-8-10-18-28/h8-10,13,15,17-18,21,29-31,38H,11-12,14,16,19-20,22-24H2,1-7H3,(H,36,39)(H,37,42)(H,40,41).

What are the key properties of 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?

2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid has a molecular weight of 646.89 g/mol, XLogP of 6.92, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is sourced from PubChem (CID 91367827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).