4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide)

C91H118N18O26S2 — CID 176543407

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide)

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide) (PubChem CID 176543407) has the molecular formula C91H118N18O26S2 and a molecular weight of 1944.18 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide).

Molecular Properties

• Compound Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide)
• PubChem CID: 176543407
• Molecular Formula: C91H118N18O26S2
• Molecular Weight: 1944.18 g/mol
• Exact Mass: 1942.79
• IUPAC Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide)
• SMILES: CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.CCCCSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(COC=O)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C50H68N6O9S2.C36H50N12O7.5CO2/c1-6-9-22-66-67-23-21-65-45(60)53-52-44(59)50(62)42-49(17-20-56-18-12-16-47(8-3,41(49)56)43(50)58)35-24-36(39(63-5)25-38(35)54(42)4)48(30-64-31-57)27-32-26-46(61,7-2)29-55(28-32)19-15-34-33-13-10-11-14-37(33)51-40(34)48;1-19(32(53)46-27(8-6-14-41-35(37)38)28(51)16-20(2)31(52)44-21(3)22(4)49)15-26(50)7-5-13-40-33(54)23-9-11-24(12-10-23)42-17-25-18-43-30-29(45-25)34(55)48-36(39)47-30;5*2-1-3/h10-14,16,24-25,31-32,41-43,51,58,61-62H,6-9,15,17-23,26-30H2,1-5H3,(H,52,59)(H,53,60);9-12,18-21,27,42H,5-8,13-17H2,1-4H3,(H,40,54)(H,44,52)(H,46,53)(H4,37,38,41)(H3,39,43,47,48,55);;;;;/t32-,41+,42-,43-,46+,47-,48+,49-,50+;19-,20-,21+,27+;;;;;/m11...../s1
• InChIKey: CXKYVKBHGPINFA-NRZHKHNQSA-N
• XLogP: 2.51
• TPSA: 672.35 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 37
• Rotatable Bonds: 37
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.18
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide)?

The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide) (CID 176543407) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide).

What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide)?

The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide) is CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.CCCCSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(COC=O)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide)?

The InChIKey is CXKYVKBHGPINFA-NRZHKHNQSA-N. The full InChI is InChI=1S/C50H68N6O9S2.C36H50N12O7.5CO2/c1-6-9-22-66-67-23-21-65-45(60)53-52-44(59)50(62)42-49(17-20-56-18-12-16-47(8-3,41(49)56)43(50)58)35-24-36(39(63-5)25-38(35)54(42)4)48(30-64-31-57)27-32-26-46(61,7-2)29-55(28-32)19-15-34-33-13-10-11-14-37(33)51-40(34)48;1-19(32(53)46-27(8-6-14-41-35(37)38)28(51)16-20(2)31(52)44-21(3)22(4)49)15-26(50)7-5-13-40-33(54)23-9-11-24(12-10-23)42-17-25-18-43-30-29(45-25)34(55)48-36(39)47-30;5*2-1-3/h10-14,16,24-25,31-32,41-43,51,58,61-62H,6-9,15,17-23,26-30H2,1-5H3,(H,52,59)(H,53,60);9-12,18-21,27,42H,5-8,13-17H2,1-4H3,(H,40,54)(H,44,52)(H,46,53)(H4,37,38,41)(H3,39,43,47,48,55);;;;;/t32-,41+,42-,43-,46+,47-,48+,49-,50+;19-,20-,21+,27+;;;;;/m11...../s1.

What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide)?

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide) has a molecular weight of 1944.18 g/mol, XLogP of 2.51, 37 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide) is sourced from PubChem (CID 176543407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).