(3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid

C92H119N17O26S2 — CID 176534138

About (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid

(3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid (PubChem CID 176534138) has the molecular formula C92H119N17O26S2 and a molecular weight of 1943.19 g/mol. Its IUPAC name is (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
• PubChem CID: 176534138
• Molecular Formula: C92H119N17O26S2
• Molecular Weight: 1943.19 g/mol
• Exact Mass: 1941.80
• IUPAC Name: (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
• SMILES: CC(=O)[C@H](CC(=O)O)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCN=C(N)N)NC)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O
• InChI: InChI=1S/C66H91N11O18S2.C25H28N6O6.CO2/c1-7-62(91)31-36-32-65(59(89)94-6,52-40(16-21-76(33-36)35-62)39-13-9-10-14-43(39)71-52)42-28-41-46(30-49(42)93-5)75(4)56-64(41)18-22-77-20-12-17-63(8-2,55(64)77)57(87)66(56,92)58(88)73-74-61(90)95-23-24-96-97-34-38(54(85)86)26-48(79)45(29-51(82)83)72-53(84)37(27-50(80)81)25-47(78)44(69-3)15-11-19-70-60(67)68;1-14(32)17(11-21(34)35)10-20(33)4-3-9-26-24(36)16-5-7-18(8-6-16)27-12-19-13-28-23-22(31-19)25(37)30-15(2)29-23;2-1-3/h9-10,12-14,17,28,30,36-38,44-45,55-57,69,71,87,91-92H,7-8,11,15-16,18-27,29,31-35H2,1-6H3,(H,72,84)(H,73,88)(H,74,90)(H,80,81)(H,82,83)(H,85,86)(H4,67,68,70);5-8,13,17,27H,3-4,9-12H2,1-2H3,(H,26,36)(H,34,35)(H,28,29,30,37);/t36-,37+,38+,44+,45+,55+,56-,57-,62+,63-,64-,65+,66+;17-;/m10./s1
• InChIKey: SUUUYDPHLHACBO-MQFGKWSSSA-N
• XLogP: 2.90
• TPSA: 658.97 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 43
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.19
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The IUPAC name of (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid (CID 176534138) is (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid.

What is the SMILES notation for (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The canonical SMILES for (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid is CC(=O)[C@H](CC(=O)O)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCN=C(N)N)NC)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.

What is the InChIKey of (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The InChIKey is SUUUYDPHLHACBO-MQFGKWSSSA-N. The full InChI is InChI=1S/C66H91N11O18S2.C25H28N6O6.CO2/c1-7-62(91)31-36-32-65(59(89)94-6,52-40(16-21-76(33-36)35-62)39-13-9-10-14-43(39)71-52)42-28-41-46(30-49(42)93-5)75(4)56-64(41)18-22-77-20-12-17-63(8-2,55(64)77)57(87)66(56,92)58(88)73-74-61(90)95-23-24-96-97-34-38(54(85)86)26-48(79)45(29-51(82)83)72-53(84)37(27-50(80)81)25-47(78)44(69-3)15-11-19-70-60(67)68;1-14(32)17(11-21(34)35)10-20(33)4-3-9-26-24(36)16-5-7-18(8-6-16)27-12-19-13-28-23-22(31-19)25(37)30-15(2)29-23;2-1-3/h9-10,12-14,17,28,30,36-38,44-45,55-57,69,71,87,91-92H,7-8,11,15-16,18-27,29,31-35H2,1-6H3,(H,72,84)(H,73,88)(H,74,90)(H,80,81)(H,82,83)(H,85,86)(H4,67,68,70);5-8,13,17,27H,3-4,9-12H2,1-2H3,(H,26,36)(H,34,35)(H,28,29,30,37);/t36-,37+,38+,44+,45+,55+,56-,57-,62+,63-,64-,65+,66+;17-;/m10./s1.

What are the key properties of (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

(3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid has a molecular weight of 1943.19 g/mol, XLogP of 2.90, 43 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 176534138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).