methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate

C41H50FN3O12 — CID 118327674

IUPACmethyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate
SMILESCCOC(=O)CCCCCO[C@]1(C(=O)OC)C[C@H](NC(=O)OCc2ccccc2)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccc(F)cc3)cc2)O1
InChIInChI=1S/C41H50FN3O12/c1-4-54-34(48)13-9-6-10-22-56-41(39(51)53-3)23-32(45-40(52)55-25-27-11-7-5-8-12-27)35(44-26(2)46)37(57-41)36(49)33(47)24-43-38(50)30-16-14-28(15-17-30)29-18-20-31(42)21-19-29/h5,7-8,11-12,14-21,32-33,35-37,47,49H,4,6,9-10,13,22-25H2,1-3H3,(H,43,50)(H,44,46)(H,45,52)/t32-,33+,35+,36+,37+,41+/m0/s1
InChIKeyGPYJMIHOMOMWOJ-QNOJSSGBSA-N
MW795.86 g/mol
LogP3.54
Rot. Bonds19

About methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate (PubChem CID 118327674) has the molecular formula C41H50FN3O12 and a molecular weight of 795.86 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate
PubChem CID118327674
Molecular FormulaC41H50FN3O12
Molecular Weight795.86 g/mol
Exact Mass795.34
IUPAC Namemethyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate
SMILESCCOC(=O)CCCCCO[C@]1(C(=O)OC)C[C@H](NC(=O)OCc2ccccc2)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccc(F)cc3)cc2)O1
InChIInChI=1S/C41H50FN3O12/c1-4-54-34(48)13-9-6-10-22-56-41(39(51)53-3)23-32(45-40(52)55-25-27-11-7-5-8-12-27)35(44-26(2)46)37(57-41)36(49)33(47)24-43-38(50)30-16-14-28(15-17-30)29-18-20-31(42)21-19-29/h5,7-8,11-12,14-21,32-33,35-37,47,49H,4,6,9-10,13,22-25H2,1-3H3,(H,43,50)(H,44,46)(H,45,52)/t32-,33+,35+,36+,37+,41+/m0/s1
InChIKeyGPYJMIHOMOMWOJ-QNOJSSGBSA-N
XLogP3.54
TPSA208.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.86
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate
CID 146245144
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 52946142
sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate
CID 140763410
N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide
CID 121306522
methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate
CID 122546587
sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 72702979
sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 71622088
methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate
CID 159280561
(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 71621498
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 71621177
5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide
CID 123342751

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate (CID 118327674) is methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate is CCOC(=O)CCCCCO[C@]1(C(=O)OC)C[C@H](NC(=O)OCc2ccccc2)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccc(F)cc3)cc2)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate?
The InChIKey is GPYJMIHOMOMWOJ-QNOJSSGBSA-N. The full InChI is InChI=1S/C41H50FN3O12/c1-4-54-34(48)13-9-6-10-22-56-41(39(51)53-3)23-32(45-40(52)55-25-27-11-7-5-8-12-27)35(44-26(2)46)37(57-41)36(49)33(47)24-43-38(50)30-16-14-28(15-17-30)29-18-20-31(42)21-19-29/h5,7-8,11-12,14-21,32-33,35-37,47,49H,4,6,9-10,13,22-25H2,1-3H3,(H,43,50)(H,44,46)(H,45,52)/t32-,33+,35+,36+,37+,41+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate has a molecular weight of 795.86 g/mol, XLogP of 3.54, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-5-acetamido-2-(6-ethoxy-6-oxohexoxy)-6-[(1R,2R)-3-[[4-(4-fluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-(phenylmethoxycarbonylamino)oxane-2-carboxylate is sourced from PubChem (CID 118327674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).