methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate

C41H50N2O15S — CID 164574991

IUPACmethyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate
SMILESC#CCOCCOCCS[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)OC(C)=O)O1
InChIInChI=1S/C41H50N2O15S/c1-7-17-52-18-19-53-20-21-59-41(40(50)51-6)23-33(55-27(3)45)37(43-36(49)25-54-26(2)44)39(58-41)38(57-29(5)47)34(56-28(4)46)24-42-35(48)22-30-13-15-32(16-14-30)31-11-9-8-10-12-31/h1,8-16,33-34,37-39H,17-25H2,2-6H3,(H,42,48)(H,43,49)/t33-,34+,37+,38+,39+,41+/m0/s1
InChIKeyHXPOMOHVCUAOEL-MYLCJDCBSA-N
MW842.92 g/mol
LogP1.91
Rot. Bonds22

About methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate (PubChem CID 164574991) has the molecular formula C41H50N2O15S and a molecular weight of 842.92 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate
PubChem CID164574991
Molecular FormulaC41H50N2O15S
Molecular Weight842.92 g/mol
Exact Mass842.29
IUPAC Namemethyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate
SMILESC#CCOCCOCCS[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)OC(C)=O)O1
InChIInChI=1S/C41H50N2O15S/c1-7-17-52-18-19-53-20-21-59-41(40(50)51-6)23-33(55-27(3)45)37(43-36(49)25-54-26(2)44)39(58-41)38(57-29(5)47)34(56-28(4)46)24-42-35(48)22-30-13-15-32(16-14-30)31-11-9-8-10-12-31/h1,8-16,33-34,37-39H,17-25H2,2-6H3,(H,42,48)(H,43,49)/t33-,34+,37+,38+,39+,41+/m0/s1
InChIKeyHXPOMOHVCUAOEL-MYLCJDCBSA-N
XLogP1.91
TPSA217.39 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.92
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164574964
methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]oxane-2-carboxylate
CID 176648894
methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101171937
methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate
CID 176648982
(2S,4S,5R,6S)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(2S)-2-hydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylic acid
CID 175630602
methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 124577919
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzyldisulfanyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 132603620
methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 164574926
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
CID 100988212
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10984949
[(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate
CID 154478656
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate (CID 164574991) is methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate is C#CCOCCOCCS[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate?
The InChIKey is HXPOMOHVCUAOEL-MYLCJDCBSA-N. The full InChI is InChI=1S/C41H50N2O15S/c1-7-17-52-18-19-53-20-21-59-41(40(50)51-6)23-33(55-27(3)45)37(43-36(49)25-54-26(2)44)39(58-41)38(57-29(5)47)34(56-28(4)46)24-42-35(48)22-30-13-15-32(16-14-30)31-11-9-8-10-12-31/h1,8-16,33-34,37-39H,17-25H2,2-6H3,(H,42,48)(H,43,49)/t33-,34+,37+,38+,39+,41+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate has a molecular weight of 842.92 g/mol, XLogP of 1.91, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate is sourced from PubChem (CID 164574991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).