(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

C55H58N9O19S- — CID 59034072

IUPAC(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
SMILESCC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)CNC(=O)C(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)c1ccc(N/N=C/c2ccccc2SOO[O-])nc1
InChIInChI=1S/C55H59N9O19S/c1-55(2,18-8-9-19-79-46-22-35(20-36(60-46)31-10-4-3-5-11-31)32-14-16-41-42(21-32)81-30-80-41)29-57-51(73)37(61-50(72)34-15-17-44(56-27-34)64-58-28-33-12-6-7-13-43(33)84-83-82-78)23-45(65)59-38(24-47(66)67)52(74)62-39(25-48(68)69)53(75)63-40(54(76)77)26-49(70)71/h3-7,10-17,20-22,27-28,37-40,78H,8-9,18-19,23-26,29-30H2,1-2H3,(H,56,64)(H,57,73)(H,59,65)(H,61,72)(H,62,74)(H,63,75)(H,66,67)(H,68,69)(H,70,71)(H,76,77)/p-1/b58-28+/t37?,38-,39-,40-/m0/s1
InChIKeyRLEAZQRETSQQJR-PTVXLFDCSA-M
MW1181.18 g/mol
LogP3.06
Rot. Bonds33

About (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

(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 (PubChem CID 59034072) has the molecular formula C55H58N9O19S- and a molecular weight of 1181.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59034072
Molecular FormulaC55H58N9O19S-
Molecular Weight1181.18 g/mol
Exact Mass1180.36
IUPAC Name(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
SMILESCC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)CNC(=O)C(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)c1ccc(N/N=C/c2ccccc2SOO[O-])nc1
InChIInChI=1S/C55H59N9O19S/c1-55(2,18-8-9-19-79-46-22-35(20-36(60-46)31-10-4-3-5-11-31)32-14-16-41-42(21-32)81-30-80-41)29-57-51(73)37(61-50(72)34-15-17-44(56-27-34)64-58-28-33-12-6-7-13-43(33)84-83-82-78)23-45(65)59-38(24-47(66)67)52(74)62-39(25-48(68)69)53(75)63-40(54(76)77)26-49(70)71/h3-7,10-17,20-22,27-28,37-40,78H,8-9,18-19,23-26,29-30H2,1-2H3,(H,56,64)(H,57,73)(H,59,65)(H,61,72)(H,62,74)(H,63,75)(H,66,67)(H,68,69)(H,70,71)(H,76,77)/p-1/b58-28+/t37?,38-,39-,40-/m0/s1
InChIKeyRLEAZQRETSQQJR-PTVXLFDCSA-M
XLogP3.06
TPSA414.08 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.18
LogP ≤ 53.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid
CID 59078078
[5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium
CID 22089137
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
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
(2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron
CID 172930853
6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide
CID 10305963
4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine
CID 18987197
tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate
CID 59899616
3-[2-methoxy-6-[4-oxo-4-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid
CID 22089134
2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59642072
6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexan-1-ol
CID 67867547
ethane;3-[6-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3-pyridinyl]benzoic acid
CID 143178920

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)CNC(=O)C(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)c1ccc(N/N=C/c2ccccc2SOO[O-])nc1.
What is the InChIKey of (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?
The InChIKey is RLEAZQRETSQQJR-PTVXLFDCSA-M. The full InChI is InChI=1S/C55H59N9O19S/c1-55(2,18-8-9-19-79-46-22-35(20-36(60-46)31-10-4-3-5-11-31)32-14-16-41-42(21-32)81-30-80-41)29-57-51(73)37(61-50(72)34-15-17-44(56-27-34)64-58-28-33-12-6-7-13-43(33)84-83-82-78)23-45(65)59-38(24-47(66)67)52(74)62-39(25-48(68)69)53(75)63-40(54(76)77)26-49(70)71/h3-7,10-17,20-22,27-28,37-40,78H,8-9,18-19,23-26,29-30H2,1-2H3,(H,56,64)(H,57,73)(H,59,65)(H,61,72)(H,62,74)(H,63,75)(H,66,67)(H,68,69)(H,70,71)(H,76,77)/p-1/b58-28+/t37?,38-,39-,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1181.18 g/mol, XLogP of 3.06, 33 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59034072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).