[4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

C49H82N6O10 — CID 174326185

IUPAC[4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC(CCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC2CCC(COC(=O)NC3CC(C)(C)CC(C)(CN=C=O)C3)CC2)C1)OC(=O)NC1CC(C)(C)CC(C)(CN=C=O)C1
InChIInChI=1S/C49H82N6O10/c1-34(65-43(61)55-39-20-45(4,5)27-48(9,22-39)30-51-33-57)12-11-17-62-41(59)53-38-19-46(6,7)28-49(10,23-38)31-52-40(58)63-24-35-13-15-36(16-14-35)25-64-42(60)54-37-18-44(2,3)26-47(8,21-37)29-50-32-56/h34-39H,11-31H2,1-10H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)
InChIKeyOXJJEWFBYBGTRN-UHFFFAOYSA-N
MW915.23 g/mol
LogP9.29
Rot. Bonds18

About [4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

[4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 174326185) has the molecular formula C49H82N6O10 and a molecular weight of 915.23 g/mol. Its IUPAC name is [4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name[4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID174326185
Molecular FormulaC49H82N6O10
Molecular Weight915.23 g/mol
Exact Mass914.61
IUPAC Name[4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC(CCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC2CCC(COC(=O)NC3CC(C)(C)CC(C)(CN=C=O)C3)CC2)C1)OC(=O)NC1CC(C)(C)CC(C)(CN=C=O)C1
InChIInChI=1S/C49H82N6O10/c1-34(65-43(61)55-39-20-45(4,5)27-48(9,22-39)30-51-33-57)12-11-17-62-41(59)53-38-19-46(6,7)28-49(10,23-38)31-52-40(58)63-24-35-13-15-36(16-14-35)25-64-42(60)54-37-18-44(2,3)26-47(8,21-37)29-50-32-56/h34-39H,11-31H2,1-10H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)
InChIKeyOXJJEWFBYBGTRN-UHFFFAOYSA-N
XLogP9.29
TPSA212.18 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.23
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of [4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate (CID 174326185) is [4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for [4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for [4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate is CC(CCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC2CCC(COC(=O)NC3CC(C)(C)CC(C)(CN=C=O)C3)CC2)C1)OC(=O)NC1CC(C)(C)CC(C)(CN=C=O)C1.
What is the InChIKey of [4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is OXJJEWFBYBGTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82N6O10/c1-34(65-43(61)55-39-20-45(4,5)27-48(9,22-39)30-51-33-57)12-11-17-62-41(59)53-38-19-46(6,7)28-49(10,23-38)31-52-40(58)63-24-35-13-15-36(16-14-35)25-64-42(60)54-37-18-44(2,3)26-47(8,21-37)29-50-32-56/h34-39H,11-31H2,1-10H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61).
What are the key properties of [4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
[4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 915.23 g/mol, XLogP of 9.29, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 174326185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).