[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

C49H76N6O9 — CID 170255718

IUPAC[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
SMILESCC1CN1CC(COc1ccc(C(C)(C)c2ccc(OCC(CN3CC3C)OC(=O)NCCCCCCNC(=O)OC3CCCCC3)cc2)cc1)OC(=O)NCCCCCCNC=O
InChIInChI=1S/C49H76N6O9/c1-37-30-54(37)32-44(63-47(58)52-28-13-6-5-12-26-50-36-56)34-60-41-22-18-39(19-23-41)49(3,4)40-20-24-42(25-21-40)61-35-45(33-55-31-38(55)2)64-48(59)53-29-15-8-7-14-27-51-46(57)62-43-16-10-9-11-17-43/h18-25,36-38,43-45H,5-17,26-35H2,1-4H3,(H,50,56)(H,51,57)(H,52,58)(H,53,59)
InChIKeyUIEJDGAOLHFFGX-UHFFFAOYSA-N
MW893.18 g/mol
LogP7.29
Rot. Bonds30

About [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

[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 (PubChem CID 170255718) has the molecular formula C49H76N6O9 and a molecular weight of 893.18 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170255718
Molecular FormulaC49H76N6O9
Molecular Weight893.18 g/mol
Exact Mass892.57
IUPAC Name[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
SMILESCC1CN1CC(COc1ccc(C(C)(C)c2ccc(OCC(CN3CC3C)OC(=O)NCCCCCCNC(=O)OC3CCCCC3)cc2)cc1)OC(=O)NCCCCCCNC=O
InChIInChI=1S/C49H76N6O9/c1-37-30-54(37)32-44(63-47(58)52-28-13-6-5-12-26-50-36-56)34-60-41-22-18-39(19-23-41)49(3,4)40-20-24-42(25-21-40)61-35-45(33-55-31-38(55)2)64-48(59)53-29-15-8-7-14-27-51-46(57)62-43-16-10-9-11-17-43/h18-25,36-38,43-45H,5-17,26-35H2,1-4H3,(H,50,56)(H,51,57)(H,52,58)(H,53,59)
InChIKeyUIEJDGAOLHFFGX-UHFFFAOYSA-N
XLogP7.29
TPSA168.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.18
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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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-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate
CID 154608105
[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate
CID 146328207
4-(2-methylpropoxy)-N-[8-[[4-(2-methylpropoxy)benzoyl]amino]octyl]benzamide
CID 17233376
N-(3-formamidopropyl)-4-[(2-methylpropan-2-yl)oxy]benzamide
CID 110464682
cyclobutyl N-(4-methylpentyl)carbamate
CID 164797189
[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
CID 166810402
propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
CID 166810444
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220
cyclopentyl N-[4-(cyclopropylamino)-4-oxobutyl]carbamate
CID 112738847
cyclohexyl N-(2-methylpropyl)carbamate
CID 123419142

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1CN1CC(COc1ccc(C(C)(C)c2ccc(OCC(CN3CC3C)OC(=O)NCCCCCCNC(=O)OC3CCCCC3)cc2)cc1)OC(=O)NCCCCCCNC=O.
What is the InChIKey of [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?
The InChIKey is UIEJDGAOLHFFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76N6O9/c1-37-30-54(37)32-44(63-47(58)52-28-13-6-5-12-26-50-36-56)34-60-41-22-18-39(19-23-41)49(3,4)40-20-24-42(25-21-40)61-35-45(33-55-31-38(55)2)64-48(59)53-29-15-8-7-14-27-51-46(57)62-43-16-10-9-11-17-43/h18-25,36-38,43-45H,5-17,26-35H2,1-4H3,(H,50,56)(H,51,57)(H,52,58)(H,53,59).
What are the key properties of [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?
[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 has a molecular weight of 893.18 g/mol, XLogP of 7.29, 30 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170255718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).