2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

C104H119N14O25S2+ — CID 159058743

About 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 159058743) has the molecular formula C104H119N14O25S2+ and a molecular weight of 2029.30 g/mol. Its IUPAC name is 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 159058743
• Molecular Formula: C104H119N14O25S2+
• Molecular Weight: 2029.30 g/mol
• Exact Mass: 2027.79
• IUPAC Name: 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](NC(=O)CCN2/C(=C/C=C\C=C/C=C/C3=[N+](CCC(=O)N[C@H]4C[C@H](O[C@H]5C[C@](O)(C(=O)CO)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)O[C@@H](C)[C@H]4O)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)CSSC[C@@H](C(=O)NC(Cc2ccc(C)cc2)C(=O)O)NC(=O)C2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C104H118N14O25S2/c1-54-30-32-56(33-31-54)44-66(100(138)139)113-97(135)69-53-145-144-52-68(94(132)108-49-80(124)109-63(25-18-40-107-101(105)106)95(133)112-65(45-81(125)126)96(134)114-67(50-119)99(137)118-41-19-26-72(118)98(136)115-69)111-79(123)39-43-117-71-37-35-58-21-14-16-23-60(58)88(71)103(5,6)76(117)29-12-10-8-9-11-28-75-102(3,4)87-59-22-15-13-20-57(59)34-36-70(87)116(75)42-38-78(122)110-64-46-82(142-55(2)89(64)127)143-74-48-104(140,77(121)51-120)47-62-84(74)93(131)86-85(91(62)129)90(128)61-24-17-27-73(141-7)83(61)92(86)130/h8-17,20-24,27-37,55,63-69,72,74,82,89,119-120,127,140H,18-19,25-26,38-53H2,1-7H3,(H15-,105,106,107,108,109,110,111,112,113,114,115,122,123,124,125,126,128,129,130,131,132,133,134,135,136,138,139)/p+1/t55-,63-,64-,65-,66?,67-,68+,69-,72?,74-,82-,89+,104-/m0/s1
• InChIKey: JYEPGNUESPKGRC-YDURFEPPSA-O
• XLogP: 4.45
• TPSA: 596.14 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.30
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?

The IUPAC name of 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (CID 159058743) is 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

What is the SMILES notation for 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?

The canonical SMILES for 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](NC(=O)CCN2/C(=C/C=C\C=C/C=C/C3=[N+](CCC(=O)N[C@H]4C[C@H](O[C@H]5C[C@](O)(C(=O)CO)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)O[C@@H](C)[C@H]4O)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)CSSC[C@@H](C(=O)NC(Cc2ccc(C)cc2)C(=O)O)NC(=O)C2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?

The InChIKey is JYEPGNUESPKGRC-YDURFEPPSA-O. The full InChI is InChI=1S/C104H118N14O25S2/c1-54-30-32-56(33-31-54)44-66(100(138)139)113-97(135)69-53-145-144-52-68(94(132)108-49-80(124)109-63(25-18-40-107-101(105)106)95(133)112-65(45-81(125)126)96(134)114-67(50-119)99(137)118-41-19-26-72(118)98(136)115-69)111-79(123)39-43-117-71-37-35-58-21-14-16-23-60(58)88(71)103(5,6)76(117)29-12-10-8-9-11-28-75-102(3,4)87-59-22-15-13-20-57(59)34-36-70(87)116(75)42-38-78(122)110-64-46-82(142-55(2)89(64)127)143-74-48-104(140,77(121)51-120)47-62-84(74)93(131)86-85(91(62)129)90(128)61-24-17-27-73(141-7)83(61)92(86)130/h8-17,20-24,27-37,55,63-69,72,74,82,89,119-120,127,140H,18-19,25-26,38-53H2,1-7H3,(H15-,105,106,107,108,109,110,111,112,113,114,115,122,123,124,125,126,128,129,130,131,132,133,134,135,136,138,139)/p+1/t55-,63-,64-,65-,66?,67-,68+,69-,72?,74-,82-,89+,104-/m0/s1.

What are the key properties of 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?

2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 2029.30 g/mol, XLogP of 4.45, 29 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-6-(carboxymethyl)-3-(hydroxymethyl)-15-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 159058743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).