[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

C55H86N6O10 — CID 156808160

IUPAC[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
SMILESCC1CN1CC(COc1ccc(C(C)(C)c2ccc(OCC(CN3CC3C)OC(=O)NCCCCCCNC(=O)OC3CCCCC3)cc2)cc1)OC(=O)NCCCCCCNC(=O)OC1CCCCC1
InChIInChI=1S/C55H86N6O10/c1-41-35-60(41)37-49(70-53(64)58-33-17-7-5-15-31-56-51(62)68-47-19-11-9-12-20-47)39-66-45-27-23-43(24-28-45)55(3,4)44-25-29-46(30-26-44)67-40-50(38-61-36-42(61)2)71-54(65)59-34-18-8-6-16-32-57-52(63)69-48-21-13-10-14-22-48/h23-30,41-42,47-50H,5-22,31-40H2,1-4H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)
InChIKeyHTVPYQOPVHJIES-UHFFFAOYSA-N
MW991.32 g/mol
LogP9.61
Rot. Bonds30

About [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

[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 (PubChem CID 156808160) has the molecular formula C55H86N6O10 and a molecular weight of 991.32 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID156808160
Molecular FormulaC55H86N6O10
Molecular Weight991.32 g/mol
Exact Mass990.64
IUPAC Name[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
SMILESCC1CN1CC(COc1ccc(C(C)(C)c2ccc(OCC(CN3CC3C)OC(=O)NCCCCCCNC(=O)OC3CCCCC3)cc2)cc1)OC(=O)NCCCCCCNC(=O)OC1CCCCC1
InChIInChI=1S/C55H86N6O10/c1-41-35-60(41)37-49(70-53(64)58-33-17-7-5-15-31-56-51(62)68-47-19-11-9-12-20-47)39-66-45-27-23-43(24-28-45)55(3,4)44-25-29-46(30-26-44)67-40-50(38-61-36-42(61)2)71-54(65)59-34-18-8-6-16-32-57-52(63)69-48-21-13-10-14-22-48/h23-30,41-42,47-50H,5-22,31-40H2,1-4H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)
InChIKeyHTVPYQOPVHJIES-UHFFFAOYSA-N
XLogP9.61
TPSA177.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.32
LogP ≤ 59.61
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1CN1CC(COc1ccc(C(C)(C)c2ccc(OCC(CN3CC3C)OC(=O)NCCCCCCNC(=O)OC3CCCCC3)cc2)cc1)OC(=O)NCCCCCCNC(=O)OC1CCCCC1.
What is the InChIKey of [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?
The InChIKey is HTVPYQOPVHJIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H86N6O10/c1-41-35-60(41)37-49(70-53(64)58-33-17-7-5-15-31-56-51(62)68-47-19-11-9-12-20-47)39-66-45-27-23-43(24-28-45)55(3,4)44-25-29-46(30-26-44)67-40-50(38-61-36-42(61)2)71-54(65)59-34-18-8-6-16-32-57-52(63)69-48-21-13-10-14-22-48/h23-30,41-42,47-50H,5-22,31-40H2,1-4H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65).
What are the key properties of [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?
[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 has a molecular weight of 991.32 g/mol, XLogP of 9.61, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 156808160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).