(Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid

C30H49NO7 — CID 118194682

About (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid

(Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid (PubChem CID 118194682) has the molecular formula C30H49NO7 and a molecular weight of 535.72 g/mol. Its IUPAC name is (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid
• PubChem CID: 118194682
• Molecular Formula: C30H49NO7
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.35
• IUPAC Name: (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid
• SMILES: CCCOC(CC/C=C(\NC(=O)OC(C)(C)C)C(=O)O)C(CCC(C)C)[C@H](C)OCc1ccc(OC)cc1
• InChI: InChI=1S/C30H49NO7/c1-9-19-36-27(12-10-11-26(28(32)33)31-29(34)38-30(5,6)7)25(18-13-21(2)3)22(4)37-20-23-14-16-24(35-8)17-15-23/h11,14-17,21-22,25,27H,9-10,12-13,18-20H2,1-8H3,(H,31,34)(H,32,33)/b26-11-/t22-,25?,27?/m0/s1
• InChIKey: WKLNEXMVHMSADG-RUAFIVPJSA-N
• XLogP: 6.72
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid?

The IUPAC name of (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid (CID 118194682) is (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid.

What is the SMILES notation for (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid?

The canonical SMILES for (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid is CCCOC(CC/C=C(\NC(=O)OC(C)(C)C)C(=O)O)C(CCC(C)C)[C@H](C)OCc1ccc(OC)cc1.

What is the InChIKey of (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid?

The InChIKey is WKLNEXMVHMSADG-RUAFIVPJSA-N. The full InChI is InChI=1S/C30H49NO7/c1-9-19-36-27(12-10-11-26(28(32)33)31-29(34)38-30(5,6)7)25(18-13-21(2)3)22(4)37-20-23-14-16-24(35-8)17-15-23/h11,14-17,21-22,25,27H,9-10,12-13,18-20H2,1-8H3,(H,31,34)(H,32,33)/b26-11-/t22-,25?,27?/m0/s1.

What are the key properties of (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid?

(Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid has a molecular weight of 535.72 g/mol, XLogP of 6.72, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid is sourced from PubChem (CID 118194682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).