N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C111H162N23O30S7+ — CID 172948831

About N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 172948831) has the molecular formula C111H162N23O30S7+ and a molecular weight of 2523.12 g/mol. Its IUPAC name is N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

Molecular Properties

• Compound Name: N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 172948831
• Molecular Formula: C111H162N23O30S7+
• Molecular Weight: 2523.12 g/mol
• Exact Mass: 2520.99
• IUPAC Name: N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: C/C(=N/O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NCCCCC(C)C(N)=O)CCNC(C)(C)/C(C)=N\O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)NC(Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)NC)CSCC(=O)N[C@@H](CCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C3=[N+](CC)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C(C)(C)c3c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc31)C(=O)N2
• InChI: InChI=1S/C82H104N16O25S7.C29H57N7O5/c1-7-97-60-29-27-49-51(35-47(127(112,113)114)37-62(49)129(118,119)120)71(60)81(2,3)64(97)24-13-9-14-25-65-82(4,5)72-52-36-48(128(115,116)117)38-63(130(121,122)123)50(52)28-30-61(72)98(65)33-18-10-15-26-66(99)86-31-17-16-22-54-75(107)95-58-43-125-126-44-59(96-77(109)56(39-70(103)104)91-68(101)41-89-73(105)53(92-78(58)110)23-19-32-87-80(83)84)79(111)93-55(34-46-20-11-8-12-21-46)76(108)94-57(42-124-45-69(102)90-54)74(106)88-40-67(100)85-6;1-21(27(30)39)11-8-9-17-31-25(37)12-10-13-26(38)32-18-14-24(15-19-33-28(4,5)22(2)35-40)16-20-34-29(6,7)23(3)36-41/h8-9,11-14,20-21,24-25,27-30,35-38,53-59H,7,10,15-19,22-23,26,31-34,39-45H2,1-6H3,(H19-,83,84,85,86,87,88,89,90,91,92,93,94,95,96,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123);21,24,33-34,40-41H,8-20H2,1-7H3,(H2,30,39)(H,31,37)(H,32,38)/p+1/b;35-22-,36-23-/t53-,54-,55?,56-,57-,58-,59-;/m0./s1
• InChIKey: GBPLPHCGEWLDIY-VFHCQETRSA-O
• XLogP: 4.42
• TPSA: 833.56 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 34
• Rotatable Bonds: 53
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2523.12
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The IUPAC name of N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 172948831) is N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

What is the SMILES notation for N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The canonical SMILES for N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is C/C(=N/O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NCCCCC(C)C(N)=O)CCNC(C)(C)/C(C)=N\O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)NC(Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)NC)CSCC(=O)N[C@@H](CCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C3=[N+](CC)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C(C)(C)c3c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc31)C(=O)N2.

What is the InChIKey of N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is GBPLPHCGEWLDIY-VFHCQETRSA-O. The full InChI is InChI=1S/C82H104N16O25S7.C29H57N7O5/c1-7-97-60-29-27-49-51(35-47(127(112,113)114)37-62(49)129(118,119)120)71(60)81(2,3)64(97)24-13-9-14-25-65-82(4,5)72-52-36-48(128(115,116)117)38-63(130(121,122)123)50(52)28-30-61(72)98(65)33-18-10-15-26-66(99)86-31-17-16-22-54-75(107)95-58-43-125-126-44-59(96-77(109)56(39-70(103)104)91-68(101)41-89-73(105)53(92-78(58)110)23-19-32-87-80(83)84)79(111)93-55(34-46-20-11-8-12-21-46)76(108)94-57(42-124-45-69(102)90-54)74(106)88-40-67(100)85-6;1-21(27(30)39)11-8-9-17-31-25(37)12-10-13-26(38)32-18-14-24(15-19-33-28(4,5)22(2)35-40)16-20-34-29(6,7)23(3)36-41/h8-9,11-14,20-21,24-25,27-30,35-38,53-59H,7,10,15-19,22-23,26,31-34,39-45H2,1-6H3,(H19-,83,84,85,86,87,88,89,90,91,92,93,94,95,96,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123);21,24,33-34,40-41H,8-20H2,1-7H3,(H2,30,39)(H,31,37)(H,32,38)/p+1/b;35-22-,36-23-/t53-,54-,55?,56-,57-,58-,59-;/m0./s1.

What are the key properties of N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 2523.12 g/mol, XLogP of 4.42, 53 rotatable bonds, 26 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide;2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[(2E)-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-yl]hexanoylamino]butyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 172948831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).