methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C44H55ClN2O14 — CID 100916257

IUPACmethyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC#CC[C@H](C#CC1=C[C@H](Oc2ccc([C@@H](CC(=O)OC)NC(=O)OC(C)(C)C)nc2Cl)[C@@H](O)[C@@]1(COC(C)=O)OCc1ccc(OC)cc1)[C@H](COC(C)=O)OCCOCC
InChIInChI=1S/C44H55ClN2O14/c1-10-12-31(38(26-57-28(3)48)56-22-21-55-11-2)15-16-32-23-37(40(51)44(32,27-58-29(4)49)59-25-30-13-17-33(53-8)18-14-30)60-36-20-19-34(46-41(36)45)35(24-39(50)54-9)47-42(52)61-43(5,6)7/h1,13-14,17-20,23,31,35,37-38,40,51H,11-12,21-22,24-27H2,2-9H3,(H,47,52)/t31-,35-,37+,38+,40-,44+/m1/s1
InChIKeyBIAPUDOXXVLMIP-NMADHHNBSA-N
MW871.38 g/mol
LogP5.07
Rot. Bonds21

About methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 100916257) has the molecular formula C44H55ClN2O14 and a molecular weight of 871.38 g/mol. Its IUPAC name is methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID100916257
Molecular FormulaC44H55ClN2O14
Molecular Weight871.38 g/mol
Exact Mass870.33
IUPAC Namemethyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC#CC[C@H](C#CC1=C[C@H](Oc2ccc([C@@H](CC(=O)OC)NC(=O)OC(C)(C)C)nc2Cl)[C@@H](O)[C@@]1(COC(C)=O)OCc1ccc(OC)cc1)[C@H](COC(C)=O)OCCOCC
InChIInChI=1S/C44H55ClN2O14/c1-10-12-31(38(26-57-28(3)48)56-22-21-55-11-2)15-16-32-23-37(40(51)44(32,27-58-29(4)49)59-25-30-13-17-33(53-8)18-14-30)60-36-20-19-34(46-41(36)45)35(24-39(50)54-9)47-42(52)61-43(5,6)7/h1,13-14,17-20,23,31,35,37-38,40,51H,11-12,21-22,24-27H2,2-9H3,(H,47,52)/t31-,35-,37+,38+,40-,44+/m1/s1
InChIKeyBIAPUDOXXVLMIP-NMADHHNBSA-N
XLogP5.07
TPSA196.50 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.38
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11332259
methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102074143
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
2-[1-[(4-methoxyphenyl)methoxymethyl]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 59389171
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate
CID 135255098
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
[(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate
CID 139990083
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
CID 145193446
tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 100916257) is methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C#CC[C@H](C#CC1=C[C@H](Oc2ccc([C@@H](CC(=O)OC)NC(=O)OC(C)(C)C)nc2Cl)[C@@H](O)[C@@]1(COC(C)=O)OCc1ccc(OC)cc1)[C@H](COC(C)=O)OCCOCC.
What is the InChIKey of methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BIAPUDOXXVLMIP-NMADHHNBSA-N. The full InChI is InChI=1S/C44H55ClN2O14/c1-10-12-31(38(26-57-28(3)48)56-22-21-55-11-2)15-16-32-23-37(40(51)44(32,27-58-29(4)49)59-25-30-13-17-33(53-8)18-14-30)60-36-20-19-34(46-41(36)45)35(24-39(50)54-9)47-42(52)61-43(5,6)7/h1,13-14,17-20,23,31,35,37-38,40,51H,11-12,21-22,24-27H2,2-9H3,(H,47,52)/t31-,35-,37+,38+,40-,44+/m1/s1.
What are the key properties of methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 871.38 g/mol, XLogP of 5.07, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 100916257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).