[(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate

C38H47N2O12PS2 — CID 89043039

IUPAC[(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILES[3H][C@H]1C[C@H](OC(=O)CCC(=O)NC)[C@@H](COP(=S)(OCC[N+]#[C-])OCCS(=O)(=O)CCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C38H47N2O12PS2/c1-39-21-23-49-53(54,51-28-35-34(20-22-47-35)52-37(42)19-18-36(41)40-2)50-25-27-55(43,44)26-24-48-38(29-8-6-5-7-9-29,30-10-14-32(45-3)15-11-30)31-12-16-33(46-4)17-13-31/h5-17,34-35H,18-28H2,2-4H3,(H,40,41)/t34-,35+,53?/m0/s1/i22T/t22-,34-,35+,53?
InChIKeyMGFINJKCTABGGC-VMNXAXFCSA-N
MW820.91 g/mol
LogP4.85
Rot. Bonds23

About [(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate

[(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 89043039) has the molecular formula C38H47N2O12PS2 and a molecular weight of 820.91 g/mol. Its IUPAC name is [(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID89043039
Molecular FormulaC38H47N2O12PS2
Molecular Weight820.91 g/mol
Exact Mass820.24
IUPAC Name[(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILES[3H][C@H]1C[C@H](OC(=O)CCC(=O)NC)[C@@H](COP(=S)(OCC[N+]#[C-])OCCS(=O)(=O)CCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C38H47N2O12PS2/c1-39-21-23-49-53(54,51-28-35-34(20-22-47-35)52-37(42)19-18-36(41)40-2)50-25-27-55(43,44)26-24-48-38(29-8-6-5-7-9-29,30-10-14-32(45-3)15-11-30)31-12-16-33(46-4)17-13-31/h5-17,34-35H,18-28H2,2-4H3,(H,40,41)/t34-,35+,53?/m0/s1/i22T/t22-,34-,35+,53?
InChIKeyMGFINJKCTABGGC-VMNXAXFCSA-N
XLogP4.85
TPSA158.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.91
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate
CID 154592611
[2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 59109694
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid
CID 67765095
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069400
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069376
bis(8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]octane-1,4-dione);bis([(3R,5S)-1-[8-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-4-oxooctanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate);(9S)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9-(6-methoxynaphthalen-2-yl)decane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(9S)-9-(6-methoxynaphthalen-2-yl)-8-oxodecanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 157462710
4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 18974823
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 162769552
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 59114129
acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine
CID 158545564
1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate
CID 102359692

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate (CID 89043039) is [(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate is [3H][C@H]1C[C@H](OC(=O)CCC(=O)NC)[C@@H](COP(=S)(OCC[N+]#[C-])OCCS(=O)(=O)CCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1.
What is the InChIKey of [(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is MGFINJKCTABGGC-VMNXAXFCSA-N. The full InChI is InChI=1S/C38H47N2O12PS2/c1-39-21-23-49-53(54,51-28-35-34(20-22-47-35)52-37(42)19-18-36(41)40-2)50-25-27-55(43,44)26-24-48-38(29-8-6-5-7-9-29,30-10-14-32(45-3)15-11-30)31-12-16-33(46-4)17-13-31/h5-17,34-35H,18-28H2,2-4H3,(H,40,41)/t34-,35+,53?/m0/s1/i22T/t22-,34-,35+,53?.
What are the key properties of [(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
[(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 820.91 g/mol, XLogP of 4.85, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 89043039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).