[2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate

C36H71N3O7 — CID 126747782

IUPAC[2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCC(C)(C)OCCC(C)(C)OC)NC=O
InChIInChI=1S/C36H71N3O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-37-33(41)44-29-32(39-31-40)30-45-34(42)38-27-23-24-36(4,5)46-28-25-35(2,3)43-6/h31-32H,7-30H2,1-6H3,(H,37,41)(H,38,42)(H,39,40)
InChIKeyAYNMXYOEMKVIQQ-UHFFFAOYSA-N
MW657.98 g/mol
LogP8.21
Rot. Bonds32

About [2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate

[2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate (PubChem CID 126747782) has the molecular formula C36H71N3O7 and a molecular weight of 657.98 g/mol. Its IUPAC name is [2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate.

Molecular Properties

Compound Name[2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate
PubChem CID126747782
Molecular FormulaC36H71N3O7
Molecular Weight657.98 g/mol
Exact Mass657.53
IUPAC Name[2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCC(C)(C)OCCC(C)(C)OC)NC=O
InChIInChI=1S/C36H71N3O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-37-33(41)44-29-32(39-31-40)30-45-34(42)38-27-23-24-36(4,5)46-28-25-35(2,3)43-6/h31-32H,7-30H2,1-6H3,(H,37,41)(H,38,42)(H,39,40)
InChIKeyAYNMXYOEMKVIQQ-UHFFFAOYSA-N
XLogP8.21
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.98
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyldecan-2-yl N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]carbamate
CID 166970083
2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 138458679
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate
CID 123937474
propyl N-[3-[4-(1-methoxy-2-methylpropan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]carbamate
CID 90975054
[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate
CID 163236256
[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate
CID 143880292
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
methyl N-nonylcarbamate
CID 5102101
nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 142542973
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
propyl N-octylcarbamate
CID 18951449

Frequently Asked Questions

What is the IUPAC name of [2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate?
The IUPAC name of [2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate (CID 126747782) is [2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate.
What is the SMILES notation for [2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate?
The canonical SMILES for [2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCCC(C)(C)OCCC(C)(C)OC)NC=O.
What is the InChIKey of [2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate?
The InChIKey is AYNMXYOEMKVIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N3O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-37-33(41)44-29-32(39-31-40)30-45-34(42)38-27-23-24-36(4,5)46-28-25-35(2,3)43-6/h31-32H,7-30H2,1-6H3,(H,37,41)(H,38,42)(H,39,40).
What are the key properties of [2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate?
[2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate has a molecular weight of 657.98 g/mol, XLogP of 8.21, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate is sourced from PubChem (CID 126747782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).