2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate

C34H46NO5- — CID 143055104

IUPAC2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate
SMILESCCC(CC)(c1ccc(C(=O)C(C)C2(O)CCCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)(C)C(=O)[O-])c(C)c1
InChIInChI=1S/C34H47NO5/c1-9-33(10-2,26-15-17-28(23(4)21-26)30(37)35(8)32(6,7)31(38)39)25-14-16-27(22(3)20-25)29(36)24(5)34(40)18-12-11-13-19-34/h14-17,20-21,24,40H,9-13,18-19H2,1-8H3,(H,38,39)/p-1
InChIKeyJVLQOGLPQDINNK-UHFFFAOYSA-M
MW548.74 g/mol
LogP5.52
Rot. Bonds10

About 2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate

2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate (PubChem CID 143055104) has the molecular formula C34H46NO5- and a molecular weight of 548.74 g/mol. Its IUPAC name is 2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Name2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate
PubChem CID143055104
Molecular FormulaC34H46NO5-
Molecular Weight548.74 g/mol
Exact Mass548.34
IUPAC Name2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate
SMILESCCC(CC)(c1ccc(C(=O)C(C)C2(O)CCCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)(C)C(=O)[O-])c(C)c1
InChIInChI=1S/C34H47NO5/c1-9-33(10-2,26-15-17-28(23(4)21-26)30(37)35(8)32(6,7)31(38)39)25-14-16-27(22(3)20-25)29(36)24(5)34(40)18-12-11-13-19-34/h14-17,20-21,24,40H,9-13,18-19H2,1-8H3,(H,38,39)/p-1
InChIKeyJVLQOGLPQDINNK-UHFFFAOYSA-M
XLogP5.52
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate?
The IUPAC name of 2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate (CID 143055104) is 2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for 2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate?
The canonical SMILES for 2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate is CCC(CC)(c1ccc(C(=O)C(C)C2(O)CCCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)(C)C(=O)[O-])c(C)c1.
What is the InChIKey of 2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate?
The InChIKey is JVLQOGLPQDINNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H47NO5/c1-9-33(10-2,26-15-17-28(23(4)21-26)30(37)35(8)32(6,7)31(38)39)25-14-16-27(22(3)20-25)29(36)24(5)34(40)18-12-11-13-19-34/h14-17,20-21,24,40H,9-13,18-19H2,1-8H3,(H,38,39)/p-1.
What are the key properties of 2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate?
2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate has a molecular weight of 548.74 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 143055104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).