(3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide)

C₈₆H₁₀₆N₁₄O₂₃S₂ — CID 160861922

About (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide)

(3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide) (PubChem CID 160861922) has the molecular formula C₈₆H₁₀₆N₁₄O₂₃S₂ and a molecular weight of 1768.00 g/mol. Its IUPAC name is (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide).

Molecular Properties

• Compound Name: (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide)
• PubChem CID: 160861922
• Molecular Formula: C₈₆H₁₀₆N₁₄O₂₃S₂
• Molecular Weight: 1768.00 g/mol
• Exact Mass: 1766.70
• IUPAC Name: (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide)
• SMILES: CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSCCCC(=O)[C@H](Cc5cn(CCOC6CC(C(=O)O)C(O)[C@H](O)[C@@H]6O)nn5)NC(=O)CCCCC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C83H106N14O17S2.3CO2/c1-6-80(110)41-48-40-79(3,70-53(25-29-95(44-48)46-80)52-14-8-9-15-57(52)89-70)56-38-55-59(39-62(56)112-5)94(4)75-82(55)27-30-96-28-13-26-81(7-2,74(82)96)76(108)83(75,111)64(100)43-86-78(109)114-33-35-116-115-34-12-17-61(99)58(36-51-45-97(93-92-51)31-32-113-63-37-54(73(106)107)67(102)69(104)68(63)103)88-65(101)18-11-10-16-60(98)49-22-19-47(20-23-49)21-24-50-42-85-71-66(87-50)72(105)91-77(84)90-71;3*2-1-3/h8-9,13-15,19-20,22-23,26,38-39,42,45,48,54,58,63,67-69,74-76,89,102-104,108,110-111H,6-7,10-12,16-18,21,24-25,27-37,40-41,43-44,46H2,1-5H3,(H,86,109)(H,88,101)(H,106,107)(H3,84,85,90,91,105);;;/t48-,54?,58-,63?,67?,68+,69-,74-,75+,76+,79+,80?,81+,82+,83-;;;/m0.../s1
• InChIKey: SKPHTCBVGBCIOY-QNMMWGGJSA-N
• XLogP: 3.10
• TPSA: 551.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.00
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	12
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide)?

The IUPAC name of (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide) (CID 160861922) is (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide).

What is the SMILES notation for (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide)?

The canonical SMILES for (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide) is CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSCCCC(=O)[C@H](Cc5cn(CCOC6CC(C(=O)O)C(O)[C@H](O)[C@@H]6O)nn5)NC(=O)CCCCC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide)?

The InChIKey is SKPHTCBVGBCIOY-QNMMWGGJSA-N. The full InChI is InChI=1S/C83H106N14O17S2.3CO2/c1-6-80(110)41-48-40-79(3,70-53(25-29-95(44-48)46-80)52-14-8-9-15-57(52)89-70)56-38-55-59(39-62(56)112-5)94(4)75-82(55)27-30-96-28-13-26-81(7-2,74(82)96)76(108)83(75,111)64(100)43-86-78(109)114-33-35-116-115-34-12-17-61(99)58(36-51-45-97(93-92-51)31-32-113-63-37-54(73(106)107)67(102)69(104)68(63)103)88-65(101)18-11-10-16-60(98)49-22-19-47(20-23-49)21-24-50-42-85-71-66(87-50)72(105)91-77(84)90-71;3*2-1-3/h8-9,13-15,19-20,22-23,26,38-39,42,45,48,54,58,63,67-69,74-76,89,102-104,108,110-111H,6-7,10-12,16-18,21,24-25,27-37,40-41,43-44,46H2,1-5H3,(H,86,109)(H,88,101)(H,106,107)(H3,84,85,90,91,105);;;/t48-,54?,58-,63?,67?,68+,69-,74-,75+,76+,79+,80?,81+,82+,83-;;;/m0.../s1.

What are the key properties of (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide)?

(3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide) has a molecular weight of 1768.00 g/mol, XLogP of 3.10, 33 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-5-[2-[4-[(2S)-2-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-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-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid;tris(carbon dioxide) is sourced from PubChem (CID 160861922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160861922 — identifiers, structure, computed properties (public domain)

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