(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide)

C94H121N13O28S2 — CID 158715323

About (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide)

(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide) (PubChem CID 158715323) has the molecular formula C94H121N13O28S2 and a molecular weight of 1945.20 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide).

Molecular Properties

• Compound Name: (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide)
• PubChem CID: 158715323
• Molecular Formula: C94H121N13O28S2
• Molecular Weight: 1945.20 g/mol
• Exact Mass: 1943.79
• IUPAC Name: (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide)
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSCC(CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CNC(=O)CCOCCOCCOCCOC)NC(=O)CC[C@H](CC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(=O)O)[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/C91H121N13O22S2.3CO2/c1-9-88(119)46-56-45-87(5,76-62(24-29-103(50-56)52-88)61-14-11-12-15-65(61)99-76)64-43-63-67(44-71(64)122-8)102(6)83-90(63)27-30-104-28-13-26-89(10-2,82(90)104)84(117)91(83,120)72(108)49-95-86(118)126-38-39-127-128-51-59(81(115)116)42-68(105)54(4)96-78(111)53(3)40-70(107)66(48-93-73(109)25-31-123-34-35-125-37-36-124-33-32-121-7)98-74(110)23-21-58(80(113)114)41-69(106)57-19-16-55(17-20-57)18-22-60-47-94-77-75(97-60)79(112)101-85(92)100-77;3*2-1-3/h11-17,19-20,26,43-44,47,53-54,56,58-59,66,82-84,99,117,119-120H,9-10,18,21-25,27-42,45-46,48-52H2,1-8H3,(H,93,109)(H,95,118)(H,96,111)(H,98,110)(H,113,114)(H,115,116)(H3,92,94,100,101,112);;;/t53-,54+,56+,58-,59?,66+,82+,83-,84-,87-,88+,89-,90-,91+;;;/m1.../s1
• InChIKey: IJFVBTWJFGUIBE-MXBWWBMTSA-N
• XLogP: 3.62
• TPSA: 600.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 47
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1945.20
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

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 (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide)?

The IUPAC name of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide) (CID 158715323) is (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide).

What is the SMILES notation for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide)?

The canonical SMILES for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide) is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSCC(CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CNC(=O)CCOCCOCCOCCOC)NC(=O)CC[C@H](CC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(=O)O)[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 (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide)?

The InChIKey is IJFVBTWJFGUIBE-MXBWWBMTSA-N. The full InChI is InChI=1S/C91H121N13O22S2.3CO2/c1-9-88(119)46-56-45-87(5,76-62(24-29-103(50-56)52-88)61-14-11-12-15-65(61)99-76)64-43-63-67(44-71(64)122-8)102(6)83-90(63)27-30-104-28-13-26-89(10-2,82(90)104)84(117)91(83,120)72(108)49-95-86(118)126-38-39-127-128-51-59(81(115)116)42-68(105)54(4)96-78(111)53(3)40-70(107)66(48-93-73(109)25-31-123-34-35-125-37-36-124-33-32-121-7)98-74(110)23-21-58(80(113)114)41-69(106)57-19-16-55(17-20-57)18-22-60-47-94-77-75(97-60)79(112)101-85(92)100-77;3*2-1-3/h11-17,19-20,26,43-44,47,53-54,56,58-59,66,82-84,99,117,119-120H,9-10,18,21-25,27-42,45-46,48-52H2,1-8H3,(H,93,109)(H,95,118)(H,96,111)(H,98,110)(H,113,114)(H,115,116)(H3,92,94,100,101,112);;;/t53-,54+,56+,58-,59?,66+,82+,83-,84-,87-,88+,89-,90-,91+;;;/m1.../s1.

What are the key properties of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide)?

(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide) has a molecular weight of 1945.20 g/mol, XLogP of 3.62, 47 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-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-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide) is sourced from PubChem (CID 158715323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).