[(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate

C43H78N2O3 — CID 101078877

IUPAC[(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)O[C@H](c1ccccc1)[C@H](C)NC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C43H78N2O3/c1-5-8-11-14-16-17-18-19-20-21-22-23-24-26-32-37-44-43(47)48-41(39-33-30-27-31-34-39)38(4)45-42(46)40(35-28-13-10-7-3)36-29-25-15-12-9-6-2/h27,30-31,33-34,38,40-41H,5-26,28-29,32,35-37H2,1-4H3,(H,44,47)(H,45,46)/t38-,40?,41-/m0/s1
InChIKeyAGKUEVUQFARGOE-KXOBWOAMSA-N
MW671.11 g/mol
LogP13.17
Rot. Bonds33

About [(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate

[(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate (PubChem CID 101078877) has the molecular formula C43H78N2O3 and a molecular weight of 671.11 g/mol. Its IUPAC name is [(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate.

Molecular Properties

Compound Name[(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate
PubChem CID101078877
Molecular FormulaC43H78N2O3
Molecular Weight671.11 g/mol
Exact Mass670.60
IUPAC Name[(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)O[C@H](c1ccccc1)[C@H](C)NC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C43H78N2O3/c1-5-8-11-14-16-17-18-19-20-21-22-23-24-26-32-37-44-43(47)48-41(39-33-30-27-31-34-39)38(4)45-42(46)40(35-28-13-10-7-3)36-29-25-15-12-9-6-2/h27,30-31,33-34,38,40-41H,5-26,28-29,32,35-37H2,1-4H3,(H,44,47)(H,45,46)/t38-,40?,41-/m0/s1
InChIKeyAGKUEVUQFARGOE-KXOBWOAMSA-N
XLogP13.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.11
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate
CID 101078873
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289
methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid
CID 158840357
N-octadecyl-2-octylicosanamide
CID 154636535
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
1-phenylethyl 2-butyloctanoate
CID 129279140
N-octyl-N'-[(1R)-1-phenylethyl]oxamide
CID 124544737
propan-2-yl 2-phenylheptanoate
CID 11075819
[methoxy(phenyl)methyl] N-[6-[[methoxy(phenyl)methoxy]carbonylamino]hexyl]carbamate
CID 141260838
1-benzhydryl-3-octadecylurea
CID 142646590
1-hexyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948974

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate?
The IUPAC name of [(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate (CID 101078877) is [(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate.
What is the SMILES notation for [(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate?
The canonical SMILES for [(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate is CCCCCCCCCCCCCCCCCNC(=O)O[C@H](c1ccccc1)[C@H](C)NC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate?
The InChIKey is AGKUEVUQFARGOE-KXOBWOAMSA-N. The full InChI is InChI=1S/C43H78N2O3/c1-5-8-11-14-16-17-18-19-20-21-22-23-24-26-32-37-44-43(47)48-41(39-33-30-27-31-34-39)38(4)45-42(46)40(35-28-13-10-7-3)36-29-25-15-12-9-6-2/h27,30-31,33-34,38,40-41H,5-26,28-29,32,35-37H2,1-4H3,(H,44,47)(H,45,46)/t38-,40?,41-/m0/s1.
What are the key properties of [(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate?
[(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate has a molecular weight of 671.11 g/mol, XLogP of 13.17, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2-hexyldecanoylamino)-1-phenylpropyl] N-heptadecylcarbamate is sourced from PubChem (CID 101078877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).