2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate

C32H50N4O6 — CID 162252557

IUPAC2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCN(CCOC(=O)NCc1cccc(CNC(=O)OCCN(C)C(=O)CC2CCCCC2)c1)C(=O)CC1CCCCC1
InChIInChI=1S/C32H50N4O6/c1-35(29(37)21-25-10-5-3-6-11-25)16-18-41-31(39)33-23-27-14-9-15-28(20-27)24-34-32(40)42-19-17-36(2)30(38)22-26-12-7-4-8-13-26/h9,14-15,20,25-26H,3-8,10-13,16-19,21-24H2,1-2H3,(H,33,39)(H,34,40)
InChIKeyXRYMYAZKWIPSRC-UHFFFAOYSA-N
MW586.77 g/mol
LogP5.00
Rot. Bonds14

About 2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate

2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 162252557) has the molecular formula C32H50N4O6 and a molecular weight of 586.77 g/mol. Its IUPAC name is 2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
PubChem CID162252557
Molecular FormulaC32H50N4O6
Molecular Weight586.77 g/mol
Exact Mass586.37
IUPAC Name2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCN(CCOC(=O)NCc1cccc(CNC(=O)OCCN(C)C(=O)CC2CCCCC2)c1)C(=O)CC1CCCCC1
InChIInChI=1S/C32H50N4O6/c1-35(29(37)21-25-10-5-3-6-11-25)16-18-41-31(39)33-23-27-14-9-15-28(20-27)24-34-32(40)42-19-17-36(2)30(38)22-26-12-7-4-8-13-26/h9,14-15,20,25-26H,3-8,10-13,16-19,21-24H2,1-2H3,(H,33,39)(H,34,40)
InChIKeyXRYMYAZKWIPSRC-UHFFFAOYSA-N
XLogP5.00
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.77
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of 2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate (CID 162252557) is 2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate is CN(CCOC(=O)NCc1cccc(CNC(=O)OCCN(C)C(=O)CC2CCCCC2)c1)C(=O)CC1CCCCC1.
What is the InChIKey of 2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is XRYMYAZKWIPSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O6/c1-35(29(37)21-25-10-5-3-6-11-25)16-18-41-31(39)33-23-27-14-9-15-28(20-27)24-34-32(40)42-19-17-36(2)30(38)22-26-12-7-4-8-13-26/h9,14-15,20,25-26H,3-8,10-13,16-19,21-24H2,1-2H3,(H,33,39)(H,34,40).
What are the key properties of 2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?
2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 586.77 g/mol, XLogP of 5.00, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 162252557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).