5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid

C124H169N23O17S2 — CID 159704168

About 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid

5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid (PubChem CID 159704168) has the molecular formula C124H169N23O17S2 and a molecular weight of 2317.99 g/mol. Its IUPAC name is 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid.

Molecular Properties

• Compound Name: 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid
• PubChem CID: 159704168
• Molecular Formula: C124H169N23O17S2
• Molecular Weight: 2317.99 g/mol
• Exact Mass: 2316.25
• IUPAC Name: 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid
• SMILES: CCC(=O)O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)O)C(C)(C)C)cc1.[H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCN)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.[H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCNC(=O)CCCCCCC(=O)C[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
• InChI: InChI=1S/C61H81N11O7S.C30H40N8O2.C30H42N4O6S.C3H6O2/c1-38(2)68-52-29-45(28-48(49(52)32-62)57(76)66-35-50-39(3)27-40(4)69-58(50)77)44-19-20-54(64-34-44)71-25-23-70(24-26-71)22-21-63-55(75)14-12-10-9-11-13-46(73)30-51(61(6,7)8)60(79)72-36-47(74)31-53(72)59(78)65-33-42-15-17-43(18-16-42)56-41(5)67-37-80-56;1-19(2)35-27-15-23(22-5-6-28(33-17-22)38-11-9-37(8-7-31)10-12-38)14-24(25(27)16-32)29(39)34-18-26-20(3)13-21(4)36-30(26)40;1-19-26(41-18-32-19)21-13-11-20(12-14-21)16-31-28(39)23-15-22(35)17-34(23)29(40)27(30(2,3)4)33-24(36)9-7-5-6-8-10-25(37)38;1-2-3(4)5/h15-20,27-29,32,34,37-38,47,51,53,62,68,74H,9-14,21-26,30-31,33,35-36H2,1-8H3,(H,63,75)(H,65,78)(H,66,76)(H,69,77);5-6,13-17,19,32,35H,7-12,18,31H2,1-4H3,(H,34,39)(H,36,40);11-14,18,22-23,27,35H,5-10,15-17H2,1-4H3,(H,31,39)(H,33,36)(H,37,38);2H2,1H3,(H,4,5)/b62-32+;32-16+;;/t47-,51-,53+;;22-,23+,27-;/m1.1./s1
• InChIKey: MXZPMDKLHZRSBN-UDPMNLQRSA-N
• XLogP: 14.73
• TPSA: 575.37 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 49
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2317.99
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid?

The IUPAC name of 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid (CID 159704168) is 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid.

What is the SMILES notation for 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid?

The canonical SMILES for 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid is CCC(=O)O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)O)C(C)(C)C)cc1.[H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCN)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.[H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCNC(=O)CCCCCCC(=O)C[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid?

The InChIKey is MXZPMDKLHZRSBN-UDPMNLQRSA-N. The full InChI is InChI=1S/C61H81N11O7S.C30H40N8O2.C30H42N4O6S.C3H6O2/c1-38(2)68-52-29-45(28-48(49(52)32-62)57(76)66-35-50-39(3)27-40(4)69-58(50)77)44-19-20-54(64-34-44)71-25-23-70(24-26-71)22-21-63-55(75)14-12-10-9-11-13-46(73)30-51(61(6,7)8)60(79)72-36-47(74)31-53(72)59(78)65-33-42-15-17-43(18-16-42)56-41(5)67-37-80-56;1-19(2)35-27-15-23(22-5-6-28(33-17-22)38-11-9-37(8-7-31)10-12-38)14-24(25(27)16-32)29(39)34-18-26-20(3)13-21(4)36-30(26)40;1-19-26(41-18-32-19)21-13-11-20(12-14-21)16-31-28(39)23-15-22(35)17-34(23)29(40)27(30(2,3)4)33-24(36)9-7-5-6-8-10-25(37)38;1-2-3(4)5/h15-20,27-29,32,34,37-38,47,51,53,62,68,74H,9-14,21-26,30-31,33,35-36H2,1-8H3,(H,63,75)(H,65,78)(H,66,76)(H,69,77);5-6,13-17,19,32,35H,7-12,18,31H2,1-4H3,(H,34,39)(H,36,40);11-14,18,22-23,27,35H,5-10,15-17H2,1-4H3,(H,31,39)(H,33,36)(H,37,38);2H2,1H3,(H,4,5)/b62-32+;32-16+;;/t47-,51-,53+;;22-,23+,27-;/m1.1./s1.

What are the key properties of 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid?

5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid has a molecular weight of 2317.99 g/mol, XLogP of 14.73, 49 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide;(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[4-[5-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoyl-5-(propan-2-ylamino)phenyl]-2-pyridinyl]piperazin-1-yl]ethylamino]-4,11-dioxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid;propanoic acid is sourced from PubChem (CID 159704168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).