N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide

C51H63N9O13S — CID 59899596

IUPACN-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide
SMILESCC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)CNC(=O)C(CNC(=O)CCNC(=O)NC1OC(CO)C(O)C(O)C1O)NC(=O)c1cccc(NN=Cc2ccccc2S(O)(O)O)n1
InChIInChI=1S/C51H63N9O13S/c1-51(2,23-11-12-25-72-43-27-35(32-14-5-3-6-15-32)26-37(57-43)33-16-7-4-8-17-33)31-54-47(66)38(29-53-42(62)22-24-52-50(68)59-49-46(65)45(64)44(63)39(30-61)73-49)58-48(67)36-19-13-21-41(56-36)60-55-28-34-18-9-10-20-40(34)74(69,70)71/h3-10,13-21,26-28,38-39,44-46,49,61,63-65,69-71H,11-12,22-25,29-31H2,1-2H3,(H,53,62)(H,54,66)(H,56,60)(H,58,67)(H2,52,59,68)
InChIKeyUMEADKFEVMKVQD-UHFFFAOYSA-N
MW1042.18 g/mol
LogP3.93
Rot. Bonds24

About N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide

N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide (PubChem CID 59899596) has the molecular formula C51H63N9O13S and a molecular weight of 1042.18 g/mol. Its IUPAC name is N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide
PubChem CID59899596
Molecular FormulaC51H63N9O13S
Molecular Weight1042.18 g/mol
Exact Mass1041.43
IUPAC NameN-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide
SMILESCC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)CNC(=O)C(CNC(=O)CCNC(=O)NC1OC(CO)C(O)C(O)C1O)NC(=O)c1cccc(NN=Cc2ccccc2S(O)(O)O)n1
InChIInChI=1S/C51H63N9O13S/c1-51(2,23-11-12-25-72-43-27-35(32-14-5-3-6-15-32)26-37(57-43)33-16-7-4-8-17-33)31-54-47(66)38(29-53-42(62)22-24-52-50(68)59-49-46(65)45(64)44(63)39(30-61)73-49)58-48(67)36-19-13-21-41(56-36)60-55-28-34-18-9-10-20-40(34)74(69,70)71/h3-10,13-21,26-28,38-39,44-46,49,61,63-65,69-71H,11-12,22-25,29-31H2,1-2H3,(H,53,62)(H,54,66)(H,56,60)(H,58,67)(H2,52,59,68)
InChIKeyUMEADKFEVMKVQD-UHFFFAOYSA-N
XLogP3.93
TPSA338.67 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.18
LogP ≤ 53.93
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide with MolForge

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Related Compounds

2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 10284519
(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexyl]amino]-3-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 59034072
2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 140528292
tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate
CID 10171213
6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexan-1-ol
CID 67867547
4-[[1-carboxy-2-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]phenyl]ethyl]amino]-4-oxo-3-[[6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-2-carbonyl]amino]butanoic acid
CID 91268846
2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
CID 90802181
2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 22089101
6-[4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-propylphenoxy]butanoylamino]-2-(methylamino)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 59078034
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexan-1-amine
CID 22089163
2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23501747

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide (CID 59899596) is N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide is CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)CNC(=O)C(CNC(=O)CCNC(=O)NC1OC(CO)C(O)C(O)C1O)NC(=O)c1cccc(NN=Cc2ccccc2S(O)(O)O)n1.
What is the InChIKey of N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide?
The InChIKey is UMEADKFEVMKVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N9O13S/c1-51(2,23-11-12-25-72-43-27-35(32-14-5-3-6-15-32)26-37(57-43)33-16-7-4-8-17-33)31-54-47(66)38(29-53-42(62)22-24-52-50(68)59-49-46(65)45(64)44(63)39(30-61)73-49)58-48(67)36-19-13-21-41(56-36)60-55-28-34-18-9-10-20-40(34)74(69,70)71/h3-10,13-21,26-28,38-39,44-46,49,61,63-65,69-71H,11-12,22-25,29-31H2,1-2H3,(H,53,62)(H,54,66)(H,56,60)(H,58,67)(H2,52,59,68).
What are the key properties of N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide?
N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide has a molecular weight of 1042.18 g/mol, XLogP of 3.93, 24 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-1-oxo-3-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]propanoylamino]propan-2-yl]-6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-2-carboxamide is sourced from PubChem (CID 59899596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).