(3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate

C31H36N2O7 — CID 121463006

IUPAC(3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate
SMILESCC[C@H](NC(=O)c1nccc(OC)c1OCOC(C)=O)C(=O)OC(C)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H36N2O7/c1-5-26(33-30(35)28-29(39-20-38-22(3)34)27(37-4)16-17-32-28)31(36)40-21(2)25(18-23-12-8-6-9-13-23)19-24-14-10-7-11-15-24/h6-17,21,25-26H,5,18-20H2,1-4H3,(H,33,35)/t21?,26-/m0/s1
InChIKeyGQUQFUKHJLFXAK-UQTORGHUSA-N
MW548.64 g/mol
LogP4.53
Rot. Bonds14

About (3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate

(3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate (PubChem CID 121463006) has the molecular formula C31H36N2O7 and a molecular weight of 548.64 g/mol. Its IUPAC name is (3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Name(3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate
PubChem CID121463006
Molecular FormulaC31H36N2O7
Molecular Weight548.64 g/mol
Exact Mass548.25
IUPAC Name(3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate
SMILESCC[C@H](NC(=O)c1nccc(OC)c1OCOC(C)=O)C(=O)OC(C)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H36N2O7/c1-5-26(33-30(35)28-29(39-20-38-22(3)34)27(37-4)16-17-32-28)31(36)40-21(2)25(18-23-12-8-6-9-13-23)19-24-14-10-7-11-15-24/h6-17,21,25-26H,5,18-20H2,1-4H3,(H,33,35)/t21?,26-/m0/s1
InChIKeyGQUQFUKHJLFXAK-UQTORGHUSA-N
XLogP4.53
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462866
[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462834
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462687
[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462250
[(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate
CID 162021268
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573
[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463649
[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate
CID 121466010
[(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462996
[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466496
[(2S,3R)-2-[(2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoyl]oxy-4-methylpentan-3-yl] 2-methylpropanoate
CID 121466135
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate?
The IUPAC name of (3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate (CID 121463006) is (3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate.
What is the SMILES notation for (3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate?
The canonical SMILES for (3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate is CC[C@H](NC(=O)c1nccc(OC)c1OCOC(C)=O)C(=O)OC(C)C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate?
The InChIKey is GQUQFUKHJLFXAK-UQTORGHUSA-N. The full InChI is InChI=1S/C31H36N2O7/c1-5-26(33-30(35)28-29(39-20-38-22(3)34)27(37-4)16-17-32-28)31(36)40-21(2)25(18-23-12-8-6-9-13-23)19-24-14-10-7-11-15-24/h6-17,21,25-26H,5,18-20H2,1-4H3,(H,33,35)/t21?,26-/m0/s1.
What are the key properties of (3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate?
(3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate has a molecular weight of 548.64 g/mol, XLogP of 4.53, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 121463006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).