S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate

C100H134Br2IN13O35S3 — CID 131981602

About S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate

S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate (PubChem CID 131981602) has the molecular formula C100H134Br2IN13O35S3 and a molecular weight of 2461.14 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate
• PubChem CID: 131981602
• Molecular Formula: C100H134Br2IN13O35S3
• Molecular Weight: 2461.14 g/mol
• Exact Mass: 2457.57
• IUPAC Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate
• SMILES: CCC(O)C(OC)C(O)C(O)Oc1c(I)c(C)c(C(=O)SC2C(O)CC(ONC3C(C)OC(O[C@H]4C#C/C=C\C#C[C@]5(O)CC(=O)C(NC(=O)OC)=C4/C5=C\CSSC(C)(C)CC(=O)NCC(O)CO)C(OC4CC(OC)C(N(CC)C(=O)CNC(=O)OCc5ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCNC(=O)c6ccc7nc(CBr)c(CBr)nc7c6)cc5)CO4)C3O)OC2C)c(OC)c1OC
• InChI: InChI=1S/C100H134Br2IN13O35S3/c1-15-66(119)84(138-11)83(127)94(132)150-86-79(103)50(3)77(85(139-12)88(86)140-13)95(133)153-89-54(7)146-76(39-67(89)120)151-115-80-53(6)147-96(148-69-21-19-17-18-20-30-100(136)41-68(121)81(114-98(135)141-14)78(69)59(100)29-36-152-154-99(8,9)42-73(124)106-45-58(118)47-117)87(82(80)126)149-75-40-70(137-10)65(49-144-75)116(16-2)74(125)46-107-97(134)145-48-55-22-25-57(26-23-55)110-93(131)62(38-71(104)122)113-91(129)52(5)109-90(128)51(4)108-72(123)28-32-142-34-35-143-33-31-105-92(130)56-24-27-60-61(37-56)112-64(44-102)63(43-101)111-60/h17-18,22-27,29,37,51-54,58,62,65-67,69-70,75-76,80,82-84,87,89,94,96,115,117-120,126-127,132,136H,15-16,28,31-36,38-49H2,1-14H3,(H2,104,122)(H,105,130)(H,106,124)(H,107,134)(H,108,123)(H,109,128)(H,110,131)(H,113,129)(H,114,135)/b18-17-,59-29+/t51-,52-,53?,54?,58?,62-,65?,66?,67?,69-,70?,75?,76?,80?,82?,83?,84?,87?,89?,94?,96?,100-/m0/s1
• InChIKey: DCZWTPUZPGXHKE-ORWWPAITSA-N
• XLogP: 2.60
• TPSA: 668.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 41
• Rotatable Bonds: 56
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2461.14
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

The IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate (CID 131981602) is S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate.

What is the SMILES notation for S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

The canonical SMILES for S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate is CCC(O)C(OC)C(O)C(O)Oc1c(I)c(C)c(C(=O)SC2C(O)CC(ONC3C(C)OC(O[C@H]4C#C/C=C\C#C[C@]5(O)CC(=O)C(NC(=O)OC)=C4/C5=C\CSSC(C)(C)CC(=O)NCC(O)CO)C(OC4CC(OC)C(N(CC)C(=O)CNC(=O)OCc5ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCNC(=O)c6ccc7nc(CBr)c(CBr)nc7c6)cc5)CO4)C3O)OC2C)c(OC)c1OC.

What is the InChIKey of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

The InChIKey is DCZWTPUZPGXHKE-ORWWPAITSA-N. The full InChI is InChI=1S/C100H134Br2IN13O35S3/c1-15-66(119)84(138-11)83(127)94(132)150-86-79(103)50(3)77(85(139-12)88(86)140-13)95(133)153-89-54(7)146-76(39-67(89)120)151-115-80-53(6)147-96(148-69-21-19-17-18-20-30-100(136)41-68(121)81(114-98(135)141-14)78(69)59(100)29-36-152-154-99(8,9)42-73(124)106-45-58(118)47-117)87(82(80)126)149-75-40-70(137-10)65(49-144-75)116(16-2)74(125)46-107-97(134)145-48-55-22-25-57(26-23-55)110-93(131)62(38-71(104)122)113-91(129)52(5)109-90(128)51(4)108-72(123)28-32-142-34-35-143-33-31-105-92(130)56-24-27-60-61(37-56)112-64(44-102)63(43-101)111-60/h17-18,22-27,29,37,51-54,58,62,65-67,69-70,75-76,80,82-84,87,89,94,96,115,117-120,126-127,132,136H,15-16,28,31-36,38-49H2,1-14H3,(H2,104,122)(H,105,130)(H,106,124)(H,107,134)(H,108,123)(H,109,128)(H,110,131)(H,113,129)(H,114,135)/b18-17-,59-29+/t51-,52-,53?,54?,58?,62-,65?,66?,67?,69-,70?,75?,76?,80?,82?,83?,84?,87?,89?,94?,96?,100-/m0/s1.

What are the key properties of S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate has a molecular weight of 2461.14 g/mol, XLogP of 2.60, 56 rotatable bonds, 18 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[5-[5-[[2-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-(2,3-dihydroxypropylamino)-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate is sourced from PubChem (CID 131981602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).