3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate

C35H45N3O4 — CID 58938083

IUPAC3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1)C(C)(C)C
InChIInChI=1S/C35H45N3O4/c1-27(35(2,3)4)42-33(39)30-16-11-17-31(26-30)36-34(40)38(21-20-37-22-24-41-25-23-37)19-18-32(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-17,26-27,32H,18-25H2,1-4H3,(H,36,40)
InChIKeyDWRZEWHJFCYXOR-UHFFFAOYSA-N
MW571.76 g/mol
LogP6.67
Rot. Bonds11

About 3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate

3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (PubChem CID 58938083) has the molecular formula C35H45N3O4 and a molecular weight of 571.76 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
PubChem CID58938083
Molecular FormulaC35H45N3O4
Molecular Weight571.76 g/mol
Exact Mass571.34
IUPAC Name3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1)C(C)(C)C
InChIInChI=1S/C35H45N3O4/c1-27(35(2,3)4)42-33(39)30-16-11-17-31(26-30)36-34(40)38(21-20-37-22-24-41-25-23-37)19-18-32(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-17,26-27,32H,18-25H2,1-4H3,(H,36,40)
InChIKeyDWRZEWHJFCYXOR-UHFFFAOYSA-N
XLogP6.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The IUPAC name of 3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (CID 58938083) is 3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The canonical SMILES for 3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is CC(OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The InChIKey is DWRZEWHJFCYXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O4/c1-27(35(2,3)4)42-33(39)30-16-11-17-31(26-30)36-34(40)38(21-20-37-22-24-41-25-23-37)19-18-32(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-17,26-27,32H,18-25H2,1-4H3,(H,36,40).
What are the key properties of 3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate has a molecular weight of 571.76 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 58938083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).