5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide

C179H267F4N27O33 — CID 158062455

IUPAC5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCC(C)C(NC(=O)CCCC(=O)O)C(=O)NC(CC1CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(CC1CCCCC1)c1ccccn1.CCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)NCc1ccc(N)cc1.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)NCc1ccc(N)cc1.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(CCCc1ccccc1)c1ccccn1.CC[C@H](C)[C@H](NC(=O)CCCC(=O)O)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C40H56N6O6.C38H61N5O7.C38H55N5O7.C32H46F2N6O6.C31H49F2N5O7/c1-6-14-33(43-40(51)37(28(5)7-2)45-38(49)30-20-23-46(52)24-21-30)39(50)44-34(25-27(3)4)35(47)26-36(48)42-32(31-18-11-12-22-41-31)19-13-17-29-15-9-8-10-16-29;2*1-5-25(4)36(43-33(45)15-11-16-35(47)48)38(50)42-31(22-27-17-18-27)37(49)41-30(20-24(2)3)32(44)23-34(46)40-29(28-14-9-10-19-39-28)21-26-12-7-6-8-13-26;1-6-8-24(37-30(44)26(20(5)7-2)39-28(42)22-13-15-40(46)16-14-22)29(43)38-25(17-19(3)4)27(41)32(33,34)31(45)36-18-21-9-11-23(35)12-10-21;1-6-9-22(36-29(44)26(19(5)7-2)38-24(39)10-8-11-25(40)41)28(43)37-23(16-18(3)4)27(42)31(32,33)30(45)35-17-20-12-14-21(34)15-13-20/h8-12,15-16,18,20-24,27-28,32-35,37,47H,6-7,13-14,17,19,25-26H2,1-5H3,(H,42,48)(H,43,51)(H,44,50)(H,45,49);9-10,14,19,24-27,29-32,36,44H,5-8,11-13,15-18,20-23H2,1-4H3,(H,40,46)(H,41,49)(H,42,50)(H,43,45)(H,47,48);6-10,12-14,19,24-25,27,29-32,36,44H,5,11,15-18,20-23H2,1-4H3,(H,40,46)(H,41,49)(H,42,50)(H,43,45)(H,47,48);9-16,19-20,24-27,41H,6-8,17-18,35H2,1-5H3,(H,36,45)(H,37,44)(H,38,43)(H,39,42);12-15,18-19,22-23,26-27,42H,6-11,16-17,34H2,1-5H3,(H,35,45)(H,36,44)(H,37,43)(H,38,39)(H,40,41)/t28-,32?,33-,34-,35-,37-;25?,29?,30-,31?,32-,36?;25-,29?,30-,31-,32-,36-;20-,24-,25-,26-,27+;19-,22-,23-,26-,27+/m00000/s1
InChIKeyFKUTZAPRTFZEML-VPXXFKQRSA-N
MW3401.25 g/mol
LogP17.36
Rot. Bonds102

About 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide

5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 158062455) has the molecular formula C179H267F4N27O33 and a molecular weight of 3401.25 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID158062455
Molecular FormulaC179H267F4N27O33
Molecular Weight3401.25 g/mol
Exact Mass3399.00
IUPAC Name5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCC(C)C(NC(=O)CCCC(=O)O)C(=O)NC(CC1CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(CC1CCCCC1)c1ccccn1.CCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)NCc1ccc(N)cc1.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)NCc1ccc(N)cc1.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(CCCc1ccccc1)c1ccccn1.CC[C@H](C)[C@H](NC(=O)CCCC(=O)O)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C40H56N6O6.C38H61N5O7.C38H55N5O7.C32H46F2N6O6.C31H49F2N5O7/c1-6-14-33(43-40(51)37(28(5)7-2)45-38(49)30-20-23-46(52)24-21-30)39(50)44-34(25-27(3)4)35(47)26-36(48)42-32(31-18-11-12-22-41-31)19-13-17-29-15-9-8-10-16-29;2*1-5-25(4)36(43-33(45)15-11-16-35(47)48)38(50)42-31(22-27-17-18-27)37(49)41-30(20-24(2)3)32(44)23-34(46)40-29(28-14-9-10-19-39-28)21-26-12-7-6-8-13-26;1-6-8-24(37-30(44)26(20(5)7-2)39-28(42)22-13-15-40(46)16-14-22)29(43)38-25(17-19(3)4)27(41)32(33,34)31(45)36-18-21-9-11-23(35)12-10-21;1-6-9-22(36-29(44)26(19(5)7-2)38-24(39)10-8-11-25(40)41)28(43)37-23(16-18(3)4)27(42)31(32,33)30(45)35-17-20-12-14-21(34)15-13-20/h8-12,15-16,18,20-24,27-28,32-35,37,47H,6-7,13-14,17,19,25-26H2,1-5H3,(H,42,48)(H,43,51)(H,44,50)(H,45,49);9-10,14,19,24-27,29-32,36,44H,5-8,11-13,15-18,20-23H2,1-4H3,(H,40,46)(H,41,49)(H,42,50)(H,43,45)(H,47,48);6-10,12-14,19,24-25,27,29-32,36,44H,5,11,15-18,20-23H2,1-4H3,(H,40,46)(H,41,49)(H,42,50)(H,43,45)(H,47,48);9-16,19-20,24-27,41H,6-8,17-18,35H2,1-5H3,(H,36,45)(H,37,44)(H,38,43)(H,39,42);12-15,18-19,22-23,26-27,42H,6-11,16-17,34H2,1-5H3,(H,35,45)(H,36,44)(H,37,43)(H,38,39)(H,40,41)/t28-,32?,33-,34-,35-,37-;25?,29?,30-,31?,32-,36?;25-,29?,30-,31-,32-,36-;20-,24-,25-,26-,27+;19-,22-,23-,26-,27+/m00000/s1
InChIKeyFKUTZAPRTFZEML-VPXXFKQRSA-N
XLogP17.36
TPSA939.64 Ų
H-Bond Donors30
H-Bond Acceptors35
Rotatable Bonds102
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003401.25
LogP ≤ 517.36
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1035

Analyze 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 58637956
1-hydroxy-N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide
CID 11592864
prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate
CID 67582277
5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11512854
5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11607040
3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane
CID 157401941
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopent-4-en-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 158507748
5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 71177564
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11549429
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11600067
N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 173002943
5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59848607

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (CID 158062455) is 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide is CCC(C)C(NC(=O)CCCC(=O)O)C(=O)NC(CC1CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(CC1CCCCC1)c1ccccn1.CCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)NCc1ccc(N)cc1.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)NCc1ccc(N)cc1.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(CCCc1ccccc1)c1ccccn1.CC[C@H](C)[C@H](NC(=O)CCCC(=O)O)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(Cc1ccccc1)c1ccccn1.
What is the InChIKey of 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is FKUTZAPRTFZEML-VPXXFKQRSA-N. The full InChI is InChI=1S/C40H56N6O6.C38H61N5O7.C38H55N5O7.C32H46F2N6O6.C31H49F2N5O7/c1-6-14-33(43-40(51)37(28(5)7-2)45-38(49)30-20-23-46(52)24-21-30)39(50)44-34(25-27(3)4)35(47)26-36(48)42-32(31-18-11-12-22-41-31)19-13-17-29-15-9-8-10-16-29;2*1-5-25(4)36(43-33(45)15-11-16-35(47)48)38(50)42-31(22-27-17-18-27)37(49)41-30(20-24(2)3)32(44)23-34(46)40-29(28-14-9-10-19-39-28)21-26-12-7-6-8-13-26;1-6-8-24(37-30(44)26(20(5)7-2)39-28(42)22-13-15-40(46)16-14-22)29(43)38-25(17-19(3)4)27(41)32(33,34)31(45)36-18-21-9-11-23(35)12-10-21;1-6-9-22(36-29(44)26(19(5)7-2)38-24(39)10-8-11-25(40)41)28(43)37-23(16-18(3)4)27(42)31(32,33)30(45)35-17-20-12-14-21(34)15-13-20/h8-12,15-16,18,20-24,27-28,32-35,37,47H,6-7,13-14,17,19,25-26H2,1-5H3,(H,42,48)(H,43,51)(H,44,50)(H,45,49);9-10,14,19,24-27,29-32,36,44H,5-8,11-13,15-18,20-23H2,1-4H3,(H,40,46)(H,41,49)(H,42,50)(H,43,45)(H,47,48);6-10,12-14,19,24-25,27,29-32,36,44H,5,11,15-18,20-23H2,1-4H3,(H,40,46)(H,41,49)(H,42,50)(H,43,45)(H,47,48);9-16,19-20,24-27,41H,6-8,17-18,35H2,1-5H3,(H,36,45)(H,37,44)(H,38,43)(H,39,42);12-15,18-19,22-23,26-27,42H,6-11,16-17,34H2,1-5H3,(H,35,45)(H,36,44)(H,37,43)(H,38,39)(H,40,41)/t28-,32?,33-,34-,35-,37-;25?,29?,30-,31?,32-,36?;25-,29?,30-,31-,32-,36-;20-,24-,25-,26-,27+;19-,22-,23-,26-,27+/m00000/s1.
What are the key properties of 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?
5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 3401.25 g/mol, XLogP of 17.36, 102 rotatable bonds, 30 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;5-[[1-[[1-[[(3S,4S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;5-[[(2S,3S)-1-[[(2S)-3-cyclopropyl-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenyl-1-pyridin-2-ylethyl)amino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(4-phenyl-1-pyridin-2-ylbutyl)amino]heptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 158062455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).