benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate

C34H41NO5 — CID 139801021

IUPACbenzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate
SMILESCC(C)(COCc1ccccc1)C(OCc1ccccc1)C(=O)NC1(C(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C34H41NO5/c1-33(2,26-38-23-27-15-7-3-8-16-27)30(39-24-28-17-9-4-10-18-28)31(36)35-34(21-13-6-14-22-34)32(37)40-25-29-19-11-5-12-20-29/h3-5,7-12,15-20,30H,6,13-14,21-26H2,1-2H3,(H,35,36)
InChIKeySOTGLPAANOLYKE-UHFFFAOYSA-N
MW543.70 g/mol
LogP6.38
Rot. Bonds13

About benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate

benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 139801021) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate
PubChem CID139801021
Molecular FormulaC34H41NO5
Molecular Weight543.70 g/mol
Exact Mass543.30
IUPAC Namebenzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate
SMILESCC(C)(COCc1ccccc1)C(OCc1ccccc1)C(=O)NC1(C(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C34H41NO5/c1-33(2,26-38-23-27-15-7-3-8-16-27)30(39-24-28-17-9-4-10-18-28)31(36)35-34(21-13-6-14-22-34)32(37)40-25-29-19-11-5-12-20-29/h3-5,7-12,15-20,30H,6,13-14,21-26H2,1-2H3,(H,35,36)
InChIKeySOTGLPAANOLYKE-UHFFFAOYSA-N
XLogP6.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate (CID 139801021) is benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate is CC(C)(COCc1ccccc1)C(OCc1ccccc1)C(=O)NC1(C(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is SOTGLPAANOLYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO5/c1-33(2,26-38-23-27-15-7-3-8-16-27)30(39-24-28-17-9-4-10-18-28)31(36)35-34(21-13-6-14-22-34)32(37)40-25-29-19-11-5-12-20-29/h3-5,7-12,15-20,30H,6,13-14,21-26H2,1-2H3,(H,35,36).
What are the key properties of benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate?
benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 543.70 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[3,3-dimethyl-2,4-bis(phenylmethoxy)butanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 139801021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).