[1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

C61H100N8O8 — CID 156808155

IUPAC[1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCN(C)C(=O)NCC1(C)CC(NC(=O)OC(COc2ccc(C(C)(C)c3ccc(OCC(CN4CC4C)OC(=O)NCC4(C)CC(NC(=O)N(C)CCCC)CC(C)(C)C4)cc3)cc2)CN2CC2C)CC(C)(C)C1
InChIInChI=1S/C61H100N8O8/c1-15-17-27-66(13)53(70)62-41-60(11)32-48(30-58(7,8)39-60)65-56(73)77-52(36-69-34-44(69)4)38-75-50-25-21-46(22-26-50)59(9,10)45-19-23-49(24-20-45)74-37-51(35-68-33-43(68)3)76-55(72)63-42-61(12)31-47(29-57(5,6)40-61)64-54(71)67(14)28-18-16-2/h19-26,43-44,47-48,51-52H,15-18,27-42H2,1-14H3,(H,62,70)(H,63,72)(H,64,71)(H,65,73)
InChIKeyMOPCEQCFXSRXJM-UHFFFAOYSA-N
MW1073.52 g/mol
LogP10.42
Rot. Bonds26

About [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

[1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 156808155) has the molecular formula C61H100N8O8 and a molecular weight of 1073.52 g/mol. Its IUPAC name is [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name[1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID156808155
Molecular FormulaC61H100N8O8
Molecular Weight1073.52 g/mol
Exact Mass1072.77
IUPAC Name[1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCN(C)C(=O)NCC1(C)CC(NC(=O)OC(COc2ccc(C(C)(C)c3ccc(OCC(CN4CC4C)OC(=O)NCC4(C)CC(NC(=O)N(C)CCCC)CC(C)(C)C4)cc3)cc2)CN2CC2C)CC(C)(C)C1
InChIInChI=1S/C61H100N8O8/c1-15-17-27-66(13)53(70)62-41-60(11)32-48(30-58(7,8)39-60)65-56(73)77-52(36-69-34-44(69)4)38-75-50-25-21-46(22-26-50)59(9,10)45-19-23-49(24-20-45)74-37-51(35-68-33-43(68)3)76-55(72)63-42-61(12)31-47(29-57(5,6)40-61)64-54(71)67(14)28-18-16-2/h19-26,43-44,47-48,51-52H,15-18,27-42H2,1-14H3,(H,62,70)(H,63,72)(H,64,71)(H,65,73)
InChIKeyMOPCEQCFXSRXJM-UHFFFAOYSA-N
XLogP10.42
TPSA165.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.52
LogP ≤ 510.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[4-[2-[4-[2-[6-(cyclohexyloxycarbonylamino)hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[6-(cyclohexyloxycarbonylamino)hexyl]carbamate
CID 156808160
[1-[4-[2-[4-[2-(6-formamidohexylcarbamoyloxy)-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[6-(cyclohexyloxycarbonylamino)hexyl]carbamate
CID 170255718
2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate
CID 118585490
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
CID 59804572
CID 59804572
CID 59804598
CID 59804598
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081
(2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67224751
2-(4-methoxyphenoxy)-N-[[(1S,5R)-5-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3,3-trimethylcyclohexyl]methyl]acetamide
CID 25359572
hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
CID 170651561
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 156808155) is [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCN(C)C(=O)NCC1(C)CC(NC(=O)OC(COc2ccc(C(C)(C)c3ccc(OCC(CN4CC4C)OC(=O)NCC4(C)CC(NC(=O)N(C)CCCC)CC(C)(C)C4)cc3)cc2)CN2CC2C)CC(C)(C)C1.
What is the InChIKey of [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is MOPCEQCFXSRXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H100N8O8/c1-15-17-27-66(13)53(70)62-41-60(11)32-48(30-58(7,8)39-60)65-56(73)77-52(36-69-34-44(69)4)38-75-50-25-21-46(22-26-50)59(9,10)45-19-23-49(24-20-45)74-37-51(35-68-33-43(68)3)76-55(72)63-42-61(12)31-47(29-57(5,6)40-61)64-54(71)67(14)28-18-16-2/h19-26,43-44,47-48,51-52H,15-18,27-42H2,1-14H3,(H,62,70)(H,63,72)(H,64,71)(H,65,73).
What are the key properties of [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
[1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 1073.52 g/mol, XLogP of 10.42, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[4-[2-[[5-[[butyl(methyl)carbamoyl]amino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[3-[[[butyl(methyl)carbamoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 156808155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).