[3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate

C28H52N4O14 — CID 139310347

IUPAC[3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate
SMILESCC1(C)CC(NC(=O)OCC(O)COC(=O)N(CCO)CCO)CC(C)(CNC(=O)OCC(O)COC(=O)N(CCO)CCO)C1
InChIInChI=1S/C28H52N4O14/c1-27(2)12-20(30-24(40)44-15-22(38)17-46-26(42)32(6-10-35)7-11-36)13-28(3,18-27)19-29-23(39)43-14-21(37)16-45-25(41)31(4-8-33)5-9-34/h20-22,33-38H,4-19H2,1-3H3,(H,29,39)(H,30,40)
InChIKeySMKZTYJEVWUHMU-UHFFFAOYSA-N
MW668.74 g/mol
LogP-1.41
Rot. Bonds19

About [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate

[3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate (PubChem CID 139310347) has the molecular formula C28H52N4O14 and a molecular weight of 668.74 g/mol. Its IUPAC name is [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate
PubChem CID139310347
Molecular FormulaC28H52N4O14
Molecular Weight668.74 g/mol
Exact Mass668.35
IUPAC Name[3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate
SMILESCC1(C)CC(NC(=O)OCC(O)COC(=O)N(CCO)CCO)CC(C)(CNC(=O)OCC(O)COC(=O)N(CCO)CCO)C1
InChIInChI=1S/C28H52N4O14/c1-27(2)12-20(30-24(40)44-15-22(38)17-46-26(42)32(6-10-35)7-11-36)13-28(3,18-27)19-29-23(39)43-14-21(37)16-45-25(41)31(4-8-33)5-9-34/h20-22,33-38H,4-19H2,1-3H3,(H,29,39)(H,30,40)
InChIKeySMKZTYJEVWUHMU-UHFFFAOYSA-N
XLogP-1.41
TPSA257.12 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 5-1.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate?
The IUPAC name of [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate (CID 139310347) is [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate.
What is the SMILES notation for [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate?
The canonical SMILES for [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate is CC1(C)CC(NC(=O)OCC(O)COC(=O)N(CCO)CCO)CC(C)(CNC(=O)OCC(O)COC(=O)N(CCO)CCO)C1.
What is the InChIKey of [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate?
The InChIKey is SMKZTYJEVWUHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N4O14/c1-27(2)12-20(30-24(40)44-15-22(38)17-46-26(42)32(6-10-35)7-11-36)13-28(3,18-27)19-29-23(39)43-14-21(37)16-45-25(41)31(4-8-33)5-9-34/h20-22,33-38H,4-19H2,1-3H3,(H,29,39)(H,30,40).
What are the key properties of [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate?
[3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate has a molecular weight of 668.74 g/mol, XLogP of -1.41, 19 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[[3-[bis(2-hydroxyethyl)carbamoyloxy]-2-hydroxypropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-hydroxypropyl] N,N-bis(2-hydroxyethyl)carbamate is sourced from PubChem (CID 139310347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).