2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid

C39H49NO7 — CID 69103371

IUPAC2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)C[C@H](OC1CCCCO1)c1ccccc1
InChIInChI=1S/C39H49NO7/c1-39(2,3)47-38(43)40(27-35(30-12-6-4-7-13-30)46-36-16-10-11-25-44-36)24-23-28-17-19-29(20-18-28)31-21-22-33(37(41)42)34(26-31)45-32-14-8-5-9-15-32/h4,6-7,12-13,17-22,26,32,35-36H,5,8-11,14-16,23-25,27H2,1-3H3,(H,41,42)/t35-,36?/m0/s1
InChIKeyCFSOYOQSDOBDBK-TYIYNAFKSA-N
MW643.82 g/mol
LogP8.83
Rot. Bonds12

About 2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid

2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (PubChem CID 69103371) has the molecular formula C39H49NO7 and a molecular weight of 643.82 g/mol. Its IUPAC name is 2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
PubChem CID69103371
Molecular FormulaC39H49NO7
Molecular Weight643.82 g/mol
Exact Mass643.35
IUPAC Name2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)C[C@H](OC1CCCCO1)c1ccccc1
InChIInChI=1S/C39H49NO7/c1-39(2,3)47-38(43)40(27-35(30-12-6-4-7-13-30)46-36-16-10-11-25-44-36)24-23-28-17-19-29(20-18-28)31-21-22-33(37(41)42)34(26-31)45-32-14-8-5-9-15-32/h4,6-7,12-13,17-22,26,32,35-36H,5,8-11,14-16,23-25,27H2,1-3H3,(H,41,42)/t35-,36?/m0/s1
InChIKeyCFSOYOQSDOBDBK-TYIYNAFKSA-N
XLogP8.83
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (CID 69103371) is 2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is CC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)C[C@H](OC1CCCCO1)c1ccccc1.
What is the InChIKey of 2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The InChIKey is CFSOYOQSDOBDBK-TYIYNAFKSA-N. The full InChI is InChI=1S/C39H49NO7/c1-39(2,3)47-38(43)40(27-35(30-12-6-4-7-13-30)46-36-16-10-11-25-44-36)24-23-28-17-19-29(20-18-28)31-21-22-33(37(41)42)34(26-31)45-32-14-8-5-9-15-32/h4,6-7,12-13,17-22,26,32,35-36H,5,8-11,14-16,23-25,27H2,1-3H3,(H,41,42)/t35-,36?/m0/s1.
What are the key properties of 2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid has a molecular weight of 643.82 g/mol, XLogP of 8.83, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 69103371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).