N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide

C62H56N4O9S2 — CID 118332935

IUPACN-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC(=O)N[C@@H](CO[C@H]1OC(COCSSCN=[N+]=[N-])[C@H](OCc2ccccc2)[C@H](C)C1OCc1ccccc1)[C@H](O)[C@H](O)COCCC1CCCCC1
InChIInChI=1S/C62H56N4O9S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-41-58(68)65-55(59(69)56(67)47-70-43-42-52-35-28-25-29-36-52)46-74-62-61(73-45-54-39-32-27-33-40-54)51(2)60(72-44-53-37-30-26-31-38-53)57(75-62)48-71-50-77-76-49-64-66-63/h1,26-27,30-33,37-40,51-52,55-57,59-62,67,69H,25,28-29,35-36,41-50H2,2H3,(H,65,68)/t51-,55-,56+,57?,59-,60+,61?,62-/m0/s1
InChIKeyUMSPXDBJLJHKII-KNTKORMISA-N
MW1065.28 g/mol
LogP6.41
Rot. Bonds25

About N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide

N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide (PubChem CID 118332935) has the molecular formula C62H56N4O9S2 and a molecular weight of 1065.28 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide
PubChem CID118332935
Molecular FormulaC62H56N4O9S2
Molecular Weight1065.28 g/mol
Exact Mass1064.35
IUPAC NameN-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC(=O)N[C@@H](CO[C@H]1OC(COCSSCN=[N+]=[N-])[C@H](OCc2ccccc2)[C@H](C)C1OCc1ccccc1)[C@H](O)[C@H](O)COCCC1CCCCC1
InChIInChI=1S/C62H56N4O9S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-41-58(68)65-55(59(69)56(67)47-70-43-42-52-35-28-25-29-36-52)46-74-62-61(73-45-54-39-32-27-33-40-54)51(2)60(72-44-53-37-30-26-31-38-53)57(75-62)48-71-50-77-76-49-64-66-63/h1,26-27,30-33,37-40,51-52,55-57,59-62,67,69H,25,28-29,35-36,41-50H2,2H3,(H,65,68)/t51-,55-,56+,57?,59-,60+,61?,62-/m0/s1
InChIKeyUMSPXDBJLJHKII-KNTKORMISA-N
XLogP6.41
TPSA173.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.28
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide with MolForge

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Related Compounds

(4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 118332919
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentan-2-yl]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide
CID 59341697
[(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 118332926
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
CID 59341744
(4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 118332921
(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 130289568
N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 118500420
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide
CID 134389487
N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide
CID 58123210
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 101072321
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 15010876
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide?
The IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide (CID 118332935) is N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC(=O)N[C@@H](CO[C@H]1OC(COCSSCN=[N+]=[N-])[C@H](OCc2ccccc2)[C@H](C)C1OCc1ccccc1)[C@H](O)[C@H](O)COCCC1CCCCC1.
What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide?
The InChIKey is UMSPXDBJLJHKII-KNTKORMISA-N. The full InChI is InChI=1S/C62H56N4O9S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-41-58(68)65-55(59(69)56(67)47-70-43-42-52-35-28-25-29-36-52)46-74-62-61(73-45-54-39-32-27-33-40-54)51(2)60(72-44-53-37-30-26-31-38-53)57(75-62)48-71-50-77-76-49-64-66-63/h1,26-27,30-33,37-40,51-52,55-57,59-62,67,69H,25,28-29,35-36,41-50H2,2H3,(H,65,68)/t51-,55-,56+,57?,59-,60+,61?,62-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide?
N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide has a molecular weight of 1065.28 g/mol, XLogP of 6.41, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide is sourced from PubChem (CID 118332935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).