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

C34H43ClN2O16 — CID 176648894

IUPACmethyl (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
SMILESC#CCOCCOCCO[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H](C(OC(C)=O)[C@@H](CNC(=O)c2ccc(Cl)cc2)OC(C)=O)O1
InChIInChI=1S/C34H43ClN2O16/c1-7-12-46-13-14-47-15-16-49-34(33(44)45-6)17-26(50-21(3)39)29(37-28(42)19-48-20(2)38)31(53-34)30(52-23(5)41)27(51-22(4)40)18-36-32(43)24-8-10-25(35)11-9-24/h1,8-11,26-27,29-31H,12-19H2,2-6H3,(H,36,43)(H,37,42)/t26-,27+,29+,30?,31+,34+/m0/s1
InChIKeyMEXNRUZRGVEAAE-MSXGBRTGSA-N
MW771.17 g/mol
LogP0.25
Rot. Bonds20

About 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

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 (PubChem CID 176648894) has the molecular formula C34H43ClN2O16 and a molecular weight of 771.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID176648894
Molecular FormulaC34H43ClN2O16
Molecular Weight771.17 g/mol
Exact Mass770.23
IUPAC Namemethyl (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
SMILESC#CCOCCOCCO[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H](C(OC(C)=O)[C@@H](CNC(=O)c2ccc(Cl)cc2)OC(C)=O)O1
InChIInChI=1S/C34H43ClN2O16/c1-7-12-46-13-14-47-15-16-49-34(33(44)45-6)17-26(50-21(3)39)29(37-28(42)19-48-20(2)38)31(53-34)30(52-23(5)41)27(51-22(4)40)18-36-32(43)24-8-10-25(35)11-9-24/h1,8-11,26-27,29-31H,12-19H2,2-6H3,(H,36,43)(H,37,42)/t26-,27+,29+,30?,31+,34+/m0/s1
InChIKeyMEXNRUZRGVEAAE-MSXGBRTGSA-N
XLogP0.25
TPSA226.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.17
LogP ≤ 50.25
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-[(2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]oxane-2-carboxylate with MolForge

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Related Compounds

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
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
(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid
CID 45104511
(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-(naphthalen-2-ylmethoxy)oxane-2-carboxylic acid
CID 45104513
methyl (2R,4S,5R,6R)-5-acetamido-2-[6-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyhexa-2,4-diynoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177417703
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 (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)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177483365
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
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11051316

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOCCOCCO[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H](C(OC(C)=O)[C@@H](CNC(=O)c2ccc(Cl)cc2)OC(C)=O)O1.
What is the InChIKey of 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?
The InChIKey is MEXNRUZRGVEAAE-MSXGBRTGSA-N. The full InChI is InChI=1S/C34H43ClN2O16/c1-7-12-46-13-14-47-15-16-49-34(33(44)45-6)17-26(50-21(3)39)29(37-28(42)19-48-20(2)38)31(53-34)30(52-23(5)41)27(51-22(4)40)18-36-32(43)24-8-10-25(35)11-9-24/h1,8-11,26-27,29-31H,12-19H2,2-6H3,(H,36,43)(H,37,42)/t26-,27+,29+,30?,31+,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 771.17 g/mol, XLogP of 0.25, 20 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-[(2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]oxane-2-carboxylate is sourced from PubChem (CID 176648894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).