[(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid

C25H41NO6 — CID 68774150

IUPAC[(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid
SMILESCCc1ccc(C[C@H](CC(NC(=O)O)C(=O)OC(C)(C)C)C(C)C)cc1OCCCOC
InChIInChI=1S/C25H41NO6/c1-8-19-11-10-18(15-22(19)31-13-9-12-30-7)14-20(17(2)3)16-21(26-24(28)29)23(27)32-25(4,5)6/h10-11,15,17,20-21,26H,8-9,12-14,16H2,1-7H3,(H,28,29)/t20-,21?/m1/s1
InChIKeyRPHVUOUUTYPBHF-VQCQRNETSA-N
MW451.60 g/mol
LogP4.85
Rot. Bonds13

About [(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid

[(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid (PubChem CID 68774150) has the molecular formula C25H41NO6 and a molecular weight of 451.60 g/mol. Its IUPAC name is [(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid
PubChem CID68774150
Molecular FormulaC25H41NO6
Molecular Weight451.60 g/mol
Exact Mass451.29
IUPAC Name[(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid
SMILESCCc1ccc(C[C@H](CC(NC(=O)O)C(=O)OC(C)(C)C)C(C)C)cc1OCCCOC
InChIInChI=1S/C25H41NO6/c1-8-19-11-10-18(15-22(19)31-13-9-12-30-7)14-20(17(2)3)16-21(26-24(28)29)23(27)32-25(4,5)6/h10-11,15,17,20-21,26H,8-9,12-14,16H2,1-7H3,(H,28,29)/t20-,21?/m1/s1
InChIKeyRPHVUOUUTYPBHF-VQCQRNETSA-N
XLogP4.85
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 68773291
ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
CID 96866245
(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid
CID 66821707
(2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865810
(2S,4S)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid;(2R,4R)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 159628111
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 87503467
tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate
CID 90873801
tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54407826
tert-butyl N-[(2R,4S,5S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54299838

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid (CID 68774150) is [(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid is CCc1ccc(C[C@H](CC(NC(=O)O)C(=O)OC(C)(C)C)C(C)C)cc1OCCCOC.
What is the InChIKey of [(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid?
The InChIKey is RPHVUOUUTYPBHF-VQCQRNETSA-N. The full InChI is InChI=1S/C25H41NO6/c1-8-19-11-10-18(15-22(19)31-13-9-12-30-7)14-20(17(2)3)16-21(26-24(28)29)23(27)32-25(4,5)6/h10-11,15,17,20-21,26H,8-9,12-14,16H2,1-7H3,(H,28,29)/t20-,21?/m1/s1.
What are the key properties of [(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid?
[(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid has a molecular weight of 451.60 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 68774150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).