[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate

C41H53NO10 — CID 135023183

IUPAC[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate
SMILESCCC[C@@H](OC(=O)C[C@@H](OCOC)[C@H](Cc1ccccc1)N(C)C(=O)OCc1ccccc1)[C@H](C)C(=O)O[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C41H53NO10/c1-7-17-35(30(4)39(44)52-38(29(2)3)40(45)48-26-32-20-13-9-14-21-32)51-37(43)25-36(50-28-47-6)34(24-31-18-11-8-12-19-31)42(5)41(46)49-27-33-22-15-10-16-23-33/h8-16,18-23,29-30,34-36,38H,7,17,24-28H2,1-6H3/t30-,34-,35+,36+,38-/m0/s1
InChIKeyUKDLKOCJJZNGGE-GSBYUSDQSA-N
MW719.87 g/mol
LogP6.90
Rot. Bonds21

About [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate

[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate (PubChem CID 135023183) has the molecular formula C41H53NO10 and a molecular weight of 719.87 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate
PubChem CID135023183
Molecular FormulaC41H53NO10
Molecular Weight719.87 g/mol
Exact Mass719.37
IUPAC Name[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate
SMILESCCC[C@@H](OC(=O)C[C@@H](OCOC)[C@H](Cc1ccccc1)N(C)C(=O)OCc1ccccc1)[C@H](C)C(=O)O[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C41H53NO10/c1-7-17-35(30(4)39(44)52-38(29(2)3)40(45)48-26-32-20-13-9-14-21-32)51-37(43)25-36(50-28-47-6)34(24-31-18-11-8-12-19-31)42(5)41(46)49-27-33-22-15-10-16-23-33/h8-16,18-23,29-30,34-36,38H,7,17,24-28H2,1-6H3/t30-,34-,35+,36+,38-/m0/s1
InChIKeyUKDLKOCJJZNGGE-GSBYUSDQSA-N
XLogP6.90
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate (CID 135023183) is [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate is CCC[C@@H](OC(=O)C[C@@H](OCOC)[C@H](Cc1ccccc1)N(C)C(=O)OCc1ccccc1)[C@H](C)C(=O)O[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate?
The InChIKey is UKDLKOCJJZNGGE-GSBYUSDQSA-N. The full InChI is InChI=1S/C41H53NO10/c1-7-17-35(30(4)39(44)52-38(29(2)3)40(45)48-26-32-20-13-9-14-21-32)51-37(43)25-36(50-28-47-6)34(24-31-18-11-8-12-19-31)42(5)41(46)49-27-33-22-15-10-16-23-33/h8-16,18-23,29-30,34-36,38H,7,17,24-28H2,1-6H3/t30-,34-,35+,36+,38-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate?
[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate has a molecular weight of 719.87 g/mol, XLogP of 6.90, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-3-[(3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoyl]oxy-2-methylhexanoate is sourced from PubChem (CID 135023183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).