tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid

C100H142N12O32S2 — CID 176534767

About tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid

tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (PubChem CID 176534767) has the molecular formula C100H142N12O32S2 and a molecular weight of 2088.42 g/mol. Its IUPAC name is tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
• PubChem CID: 176534767
• Molecular Formula: C100H142N12O32S2
• Molecular Weight: 2088.42 g/mol
• Exact Mass: 2086.93
• IUPAC Name: tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
• SMILES: CCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1)C(=O)O.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](OC(=O)OCCSSCCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)CC(C)=O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C76H120N6O20S2.C20H22N6O4.4CO2/c1-44-22-16-15-17-23-45(2)63(96-12)42-56-29-27-52(9)76(95,102-56)69(89)72(92)82-32-19-18-25-58(82)73(93)100-64(47(4)39-55-28-30-60(85)65(41-55)97-13)43-61(86)46(3)37-49(6)67(68(98-14)66(88)48(5)36-44)101-75(94)99-33-35-104-103-34-21-26-59(84)54(11)80-70(90)51(8)40-62(87)57(24-20-31-79-74(77)78)81-71(91)50(7)38-53(10)83;1-3-4-15(20(29)30)26-18(27)12-5-7-13(8-6-12)21-9-14-10-22-17-16(25-14)19(28)24-11(2)23-17;4*2-1-3/h15-17,22-23,37,44,46-48,50-52,54-58,60,63-65,67-68,85,95H,18-21,24-36,38-43H2,1-14H3,(H,80,90)(H,81,91)(H4,77,78,79);5-8,10,15,21H,3-4,9H2,1-2H3,(H,26,27)(H,29,30)(H,22,23,24,28);;;;/b17-15+,22-16-,45-23+,49-37+;;;;;/t44-,46-,47-,48-,50-,51-,52-,54+,55+,56+,57+,58+,60-,63+,64+,65-,67-,68+,76-;15-;;;;/m10..../s1
• InChIKey: XCCCOHYSKLOARF-AXQGQSKGSA-N
• XLogP: 7.61
• TPSA: 671.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 37
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.42
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?

The IUPAC name of tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (CID 176534767) is tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

What is the SMILES notation for tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?

The canonical SMILES for tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is CCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1)C(=O)O.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](OC(=O)OCCSSCCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)CC(C)=O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?

The InChIKey is XCCCOHYSKLOARF-AXQGQSKGSA-N. The full InChI is InChI=1S/C76H120N6O20S2.C20H22N6O4.4CO2/c1-44-22-16-15-17-23-45(2)63(96-12)42-56-29-27-52(9)76(95,102-56)69(89)72(92)82-32-19-18-25-58(82)73(93)100-64(47(4)39-55-28-30-60(85)65(41-55)97-13)43-61(86)46(3)37-49(6)67(68(98-14)66(88)48(5)36-44)101-75(94)99-33-35-104-103-34-21-26-59(84)54(11)80-70(90)51(8)40-62(87)57(24-20-31-79-74(77)78)81-71(91)50(7)38-53(10)83;1-3-4-15(20(29)30)26-18(27)12-5-7-13(8-6-12)21-9-14-10-22-17-16(25-14)19(28)24-11(2)23-17;4*2-1-3/h15-17,22-23,37,44,46-48,50-52,54-58,60,63-65,67-68,85,95H,18-21,24-36,38-43H2,1-14H3,(H,80,90)(H,81,91)(H4,77,78,79);5-8,10,15,21H,3-4,9H2,1-2H3,(H,26,27)(H,29,30)(H,22,23,24,28);;;;/b17-15+,22-16-,45-23+,49-37+;;;;;/t44-,46-,47-,48-,50-,51-,52-,54+,55+,56+,57+,58+,60-,63+,64+,65-,67-,68+,76-;15-;;;;/m10..../s1.

What are the key properties of tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?

tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid has a molecular weight of 2088.42 g/mol, XLogP of 7.61, 37 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl [(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 176534767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).