(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid

C51H61Cl2FN7O8+ — CID 162202588

IUPAC(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
SMILESCOC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2cccc[n+]2O)C1
InChIInChI=1S/C51H60Cl2FN7O8/c1-33(11-20-41-42(54)26-38(53)27-45(41)69-40-18-14-35(15-19-40)44-29-55-46(58(44)4)30-57(2)3)48(64)56-43(31-68-6)50(66)59(5)51(28-34-12-16-37(52)17-13-34)21-9-22-60(32-51)49(65)36(25-47(62)63)24-39-10-7-8-23-61(39)67/h7-8,10,12-19,23,26-27,29,33,36,43H,9,11,20-22,24-25,28,30-32H2,1-6H3,(H2-,56,62,63,64,67)/p+1/t33-,36-,43+,51-/m1/s1
InChIKeyZAZNSFPYVTUYPB-OGQSZQDBSA-O
MW989.99 g/mol
LogP7.01
Rot. Bonds21

About (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid

(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid (PubChem CID 162202588) has the molecular formula C51H61Cl2FN7O8+ and a molecular weight of 989.99 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
PubChem CID162202588
Molecular FormulaC51H61Cl2FN7O8+
Molecular Weight989.99 g/mol
Exact Mass988.39
IUPAC Name(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
SMILESCOC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2cccc[n+]2O)C1
InChIInChI=1S/C51H60Cl2FN7O8/c1-33(11-20-41-42(54)26-38(53)27-45(41)69-40-18-14-35(15-19-40)44-29-55-46(58(44)4)30-57(2)3)48(64)56-43(31-68-6)50(66)59(5)51(28-34-12-16-37(52)17-13-34)21-9-22-60(32-51)49(65)36(25-47(62)63)24-39-10-7-8-23-61(39)67/h7-8,10,12-19,23,26-27,29,33,36,43H,9,11,20-22,24-25,28,30-32H2,1-6H3,(H2-,56,62,63,64,67)/p+1/t33-,36-,43+,51-/m1/s1
InChIKeyZAZNSFPYVTUYPB-OGQSZQDBSA-O
XLogP7.01
TPSA170.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.99
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
CID 146584739
(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
CID 146584453
4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid
CID 146584705
(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid
CID 156902907
(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide
CID 146630367
(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584082
3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid
CID 146596639
(3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
CID 146584536
(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide
CID 157307912
(3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride
CID 146584908
(3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid
CID 146597268
3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid
CID 146584344

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid (CID 162202588) is (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid is COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2cccc[n+]2O)C1.
What is the InChIKey of (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
The InChIKey is ZAZNSFPYVTUYPB-OGQSZQDBSA-O. The full InChI is InChI=1S/C51H60Cl2FN7O8/c1-33(11-20-41-42(54)26-38(53)27-45(41)69-40-18-14-35(15-19-40)44-29-55-46(58(44)4)30-57(2)3)48(64)56-43(31-68-6)50(66)59(5)51(28-34-12-16-37(52)17-13-34)21-9-22-60(32-51)49(65)36(25-47(62)63)24-39-10-7-8-23-61(39)67/h7-8,10,12-19,23,26-27,29,33,36,43H,9,11,20-22,24-25,28,30-32H2,1-6H3,(H2-,56,62,63,64,67)/p+1/t33-,36-,43+,51-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid has a molecular weight of 989.99 g/mol, XLogP of 7.01, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 162202588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).