2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate

C36H72N4O6 — CID 54417903

IUPAC2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate
SMILESCC(C)CC(CC(C)C)OC(=O)NCCN(CCNC(=O)OC(CC(C)C)CC(C)C)CCNC(=O)OC(CC(C)C)CC(C)C
InChIInChI=1S/C36H72N4O6/c1-25(2)19-31(20-26(3)4)44-34(41)37-13-16-40(17-14-38-35(42)45-32(21-27(5)6)22-28(7)8)18-15-39-36(43)46-33(23-29(9)10)24-30(11)12/h25-33H,13-24H2,1-12H3,(H,37,41)(H,38,42)(H,39,43)
InChIKeyVYSOYUXPYHWZJB-UHFFFAOYSA-N
MW656.99 g/mol
LogP7.85
Rot. Bonds24

About 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate

2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate (PubChem CID 54417903) has the molecular formula C36H72N4O6 and a molecular weight of 656.99 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate
PubChem CID54417903
Molecular FormulaC36H72N4O6
Molecular Weight656.99 g/mol
Exact Mass656.55
IUPAC Name2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate
SMILESCC(C)CC(CC(C)C)OC(=O)NCCN(CCNC(=O)OC(CC(C)C)CC(C)C)CCNC(=O)OC(CC(C)C)CC(C)C
InChIInChI=1S/C36H72N4O6/c1-25(2)19-31(20-26(3)4)44-34(41)37-13-16-40(17-14-38-35(42)45-32(21-27(5)6)22-28(7)8)18-15-39-36(43)46-33(23-29(9)10)24-30(11)12/h25-33H,13-24H2,1-12H3,(H,37,41)(H,38,42)(H,39,43)
InChIKeyVYSOYUXPYHWZJB-UHFFFAOYSA-N
XLogP7.85
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.99
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate with MolForge

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Related Compounds

propan-2-yl N-[2-(diethylamino)ethyl]carbamate
CID 116653752
bis(2,6-dimethylheptan-4-yl) propanedioate
CID 174999173
propan-2-yl N-[2-[di(propan-2-yl)amino]ethyl]carbamate
CID 116653876
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
N-[2-[bis(2-acetamidoethyl)amino]ethyl]acetamide
CID 14382083
tert-butyl N-[2-[2-hydroxypropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
CID 102239667
propan-2-yl N-[2-[cyclopropyl(methyl)amino]ethyl]carbamate
CID 116655780
[(2R)-1-hydroxy-4-methylpentan-2-yl] N-tert-butylcarbamate
CID 54532018
ethane;methyl N-[2-(dimethylamino)ethyl]carbamate
CID 156869212
propyl 4-[2-(diethylamino)ethylcarbamoyloxy]decanoate
CID 175983071
2,6,8-trimethylnonan-4-yl hydrogen carbonate
CID 57241983
propan-2-yl N-(2-chloroethyl)carbamate
CID 15649892

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate?
The IUPAC name of 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate (CID 54417903) is 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate.
What is the SMILES notation for 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate?
The canonical SMILES for 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate is CC(C)CC(CC(C)C)OC(=O)NCCN(CCNC(=O)OC(CC(C)C)CC(C)C)CCNC(=O)OC(CC(C)C)CC(C)C.
What is the InChIKey of 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate?
The InChIKey is VYSOYUXPYHWZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N4O6/c1-25(2)19-31(20-26(3)4)44-34(41)37-13-16-40(17-14-38-35(42)45-32(21-27(5)6)22-28(7)8)18-15-39-36(43)46-33(23-29(9)10)24-30(11)12/h25-33H,13-24H2,1-12H3,(H,37,41)(H,38,42)(H,39,43).
What are the key properties of 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate?
2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate has a molecular weight of 656.99 g/mol, XLogP of 7.85, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 54417903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).