(2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid

C101H149N13O32S4 — CID 159745289

About (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid

(2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid (PubChem CID 159745289) has the molecular formula C101H149N13O32S4 and a molecular weight of 2185.63 g/mol. Its IUPAC name is (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid
• PubChem CID: 159745289
• Molecular Formula: C101H149N13O32S4
• Molecular Weight: 2185.63 g/mol
• Exact Mass: 2183.93
• IUPAC Name: (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid
• SMILES: [H]/N=c1\[nH]c(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CNC(=O)OCCSSCC(CC(=O)[C@H](CNC(=O)CCSSCCOC(=O)OCCO[C@@H]4CC[C@@H](C[C@@H](C)[C@@H]5CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]6CC[C@@H](C)[C@@](O)(O6)C(=O)C(=O)N6CCCC[C@H]6C(=O)O5)C[C@H]4C)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)cc3)nc12
• InChI: InChI=1S/C101H149N13O32S4/c1-55-17-13-12-14-18-56(2)79(139-10)46-70-28-21-63(9)101(138,146-70)89(127)94(130)114-33-16-15-19-73(114)97(135)145-80(47-74(117)58(4)42-62(8)85(124)88(140-11)84(123)61(7)41-55)60(6)44-64-22-30-78(59(5)43-64)141-34-35-143-100(137)144-37-40-148-147-38-32-82(122)105-51-72(111-92(128)57(3)20-31-81(121)106-52-76(119)86(125)87(126)77(120)53-115)75(118)45-66(95(131)132)54-150-149-39-36-142-99(136)108-50-69(116)27-29-71(96(133)134)110-93(129)65-23-25-67(26-24-65)104-48-68-49-107-91-83(109-68)90(102)112-98(103)113-91/h12-14,17-18,23-26,42,49,55,57-61,63-64,66,70-73,76-80,85-88,104,115,119-120,124-126,138H,15-16,19-22,27-41,43-48,50-54H2,1-11H3,(H,105,122)(H,106,121)(H,108,136)(H,110,129)(H,111,128)(H,131,132)(H,133,134)(H4,102,103,107,112,113)/b14-12-,17-13-,56-18-,62-42-/t55-,57+,58-,59-,60-,61-,63-,64-,66?,70+,71+,72+,73+,76+,77-,78-,79+,80+,85-,86-,87-,88+,101-/m1/s1
• InChIKey: STSXBBSZFLWOJV-ONXAZGKKSA-N
• XLogP: 5.66
• TPSA: 691.71 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 40
• Rotatable Bonds: 50
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid (CID 159745289) is (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid?

The canonical SMILES for (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid is [H]/N=c1\[nH]c(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CNC(=O)OCCSSCC(CC(=O)[C@H](CNC(=O)CCSSCCOC(=O)OCCO[C@@H]4CC[C@@H](C[C@@H](C)[C@@H]5CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]6CC[C@@H](C)[C@@](O)(O6)C(=O)C(=O)N6CCCC[C@H]6C(=O)O5)C[C@H]4C)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)cc3)nc12.

What is the InChIKey of (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid?

The InChIKey is STSXBBSZFLWOJV-ONXAZGKKSA-N. The full InChI is InChI=1S/C101H149N13O32S4/c1-55-17-13-12-14-18-56(2)79(139-10)46-70-28-21-63(9)101(138,146-70)89(127)94(130)114-33-16-15-19-73(114)97(135)145-80(47-74(117)58(4)42-62(8)85(124)88(140-11)84(123)61(7)41-55)60(6)44-64-22-30-78(59(5)43-64)141-34-35-143-100(137)144-37-40-148-147-38-32-82(122)105-51-72(111-92(128)57(3)20-31-81(121)106-52-76(119)86(125)87(126)77(120)53-115)75(118)45-66(95(131)132)54-150-149-39-36-142-99(136)108-50-69(116)27-29-71(96(133)134)110-93(129)65-23-25-67(26-24-65)104-48-68-49-107-91-83(109-68)90(102)112-98(103)113-91/h12-14,17-18,23-26,42,49,55,57-61,63-64,66,70-73,76-80,85-88,104,115,119-120,124-126,138H,15-16,19-22,27-41,43-48,50-54H2,1-11H3,(H,105,122)(H,106,121)(H,108,136)(H,110,129)(H,111,128)(H,131,132)(H,133,134)(H4,102,103,107,112,113)/b14-12-,17-13-,56-18-,62-42-/t55-,57+,58-,59-,60-,61-,63-,64-,66?,70+,71+,72+,73+,76+,77-,78-,79+,80+,85-,86-,87-,88+,101-/m1/s1.

What are the key properties of (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid?

(2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid has a molecular weight of 2185.63 g/mol, XLogP of 5.66, 50 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-carboxy-2-oxopentyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-[3-[2-[2-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methylcyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid is sourced from PubChem (CID 159745289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).