(2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid

C211H283N29O62S6 — CID 176523758

About (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid

(2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid (PubChem CID 176523758) has the molecular formula C211H283N29O62S6 and a molecular weight of 4410.13 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid
• PubChem CID: 176523758
• Molecular Formula: C211H283N29O62S6
• Molecular Weight: 4410.13 g/mol
• Exact Mass: 4406.82
• IUPAC Name: (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid
• SMILES: CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1)C(=O)O.CCCC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3[C@H](CN21)N3C(=O)OCCSSCCOC(=O)NCC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCC8=C6Cc6ccccc68)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)CCCSSCCOC(=O)O[C@@H]1/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C75H120N6O19S2.C69H87N7O16S2.C42H54N10O14S2.C21H22N6O5.4CO2/c1-15-45(3)69(88)80-56(25-21-32-78-73(76)77)61(85)40-51(9)70(89)79-53(11)58(82)27-22-35-101-102-36-34-97-74(92)99-66-50(8)38-47(5)60(84)43-63(48(6)39-54-29-31-59(83)64(41-54)95-13)98-72(91)57-26-19-20-33-81(57)71(90)68(87)75(93)52(10)28-30-55(100-75)42-62(94-12)46(4)24-18-16-17-23-44(2)37-49(7)65(86)67(66)96-14;1-9-15-41-38(4)54(78)53-52(55(41)79)47(36-92-61(70)82)69(89-8)56-49(35-75(53)69)76(56)63(84)91-25-27-94-93-26-24-90-62(83)71-33-51(77)68(86)58-66(20-23-74-21-14-19-65(11-3,57(66)74)59(68)80)45-29-46(50(87-6)30-48(45)72(58)5)67(60(81)88-7)32-39-31-64(85,10-2)37-73(34-39)22-18-43-42-17-13-12-16-40(42)28-44(43)67;1-2-67-68-20-25(40(65)66)16-31(55)28(18-34(59)60)50-37(61)23(4-3-13-46-41(43)44)14-30(54)27(17-33(57)58)49-32(56)12-10-24(39(63)64)15-29(53)22-8-5-21(6-9-22)7-11-26-19-47-36-35(48-26)38(62)52-42(45)51-36;1-11(28)3-8-16(21(31)32)27-19(29)13-4-6-14(7-5-13)22-9-15-10-23-18-17(26-15)20(30)25-12(2)24-18;4*2-1-3/h16-18,23-24,38,44-45,47-49,51-57,59,62-64,66-67,83,93H,15,19-22,25-37,39-43H2,1-14H3,(H,79,89)(H,80,88)(H4,76,77,78);12-14,16-17,19,29-30,39,47,49,56-59,80,85-86H,9-11,15,18,20-28,31-37H2,1-8H3,(H2,70,82)(H,71,83);5-6,8-9,19,23-25,27-28H,2-4,7,10-18,20H2,1H3,(H,49,56)(H,50,61)(H,57,58)(H,59,60)(H,63,64)(H,65,66)(H4,43,44,46)(H3,45,47,51,52,62);4-7,10,16,22H,3,8-9H2,1-2H3,(H,27,29)(H,31,32)(H,23,24,25,30);;;;/b18-16+,23-17-,46-24+,50-38+;;;;;;;/t44-,45-,47-,48-,49-,51-,52-,53+,54+,55+,56+,57+,59-,62+,63+,64-,66-,67+,75-;39-,47-,49+,56+,57+,58-,59-,64+,65-,66-,67-,68+,69-,76?;23-,24-,25+,27+,28+;16-;;;;/m1110..../s1
• InChIKey: VKRLDUQFGHPTTK-JUHUKYNDSA-N
• XLogP: 13.70
• TPSA: 1381.20 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 77
• Rotatable Bonds: 89
• Heavy Atoms: 308
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4410.13
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	77

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid (CID 176523758) is (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid is CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1)C(=O)O.CCCC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3[C@H](CN21)N3C(=O)OCCSSCCOC(=O)NCC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCC8=C6Cc6ccccc68)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)CCCSSCCOC(=O)O[C@@H]1/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid?

The InChIKey is VKRLDUQFGHPTTK-JUHUKYNDSA-N. The full InChI is InChI=1S/C75H120N6O19S2.C69H87N7O16S2.C42H54N10O14S2.C21H22N6O5.4CO2/c1-15-45(3)69(88)80-56(25-21-32-78-73(76)77)61(85)40-51(9)70(89)79-53(11)58(82)27-22-35-101-102-36-34-97-74(92)99-66-50(8)38-47(5)60(84)43-63(48(6)39-54-29-31-59(83)64(41-54)95-13)98-72(91)57-26-19-20-33-81(57)71(90)68(87)75(93)52(10)28-30-55(100-75)42-62(94-12)46(4)24-18-16-17-23-44(2)37-49(7)65(86)67(66)96-14;1-9-15-41-38(4)54(78)53-52(55(41)79)47(36-92-61(70)82)69(89-8)56-49(35-75(53)69)76(56)63(84)91-25-27-94-93-26-24-90-62(83)71-33-51(77)68(86)58-66(20-23-74-21-14-19-65(11-3,57(66)74)59(68)80)45-29-46(50(87-6)30-48(45)72(58)5)67(60(81)88-7)32-39-31-64(85,10-2)37-73(34-39)22-18-43-42-17-13-12-16-40(42)28-44(43)67;1-2-67-68-20-25(40(65)66)16-31(55)28(18-34(59)60)50-37(61)23(4-3-13-46-41(43)44)14-30(54)27(17-33(57)58)49-32(56)12-10-24(39(63)64)15-29(53)22-8-5-21(6-9-22)7-11-26-19-47-36-35(48-26)38(62)52-42(45)51-36;1-11(28)3-8-16(21(31)32)27-19(29)13-4-6-14(7-5-13)22-9-15-10-23-18-17(26-15)20(30)25-12(2)24-18;4*2-1-3/h16-18,23-24,38,44-45,47-49,51-57,59,62-64,66-67,83,93H,15,19-22,25-37,39-43H2,1-14H3,(H,79,89)(H,80,88)(H4,76,77,78);12-14,16-17,19,29-30,39,47,49,56-59,80,85-86H,9-11,15,18,20-28,31-37H2,1-8H3,(H2,70,82)(H,71,83);5-6,8-9,19,23-25,27-28H,2-4,7,10-18,20H2,1H3,(H,49,56)(H,50,61)(H,57,58)(H,59,60)(H,63,64)(H,65,66)(H4,43,44,46)(H3,45,47,51,52,62);4-7,10,16,22H,3,8-9H2,1-2H3,(H,27,29)(H,31,32)(H,23,24,25,30);;;;/b18-16+,23-17-,46-24+,50-38+;;;;;;;/t44-,45-,47-,48-,49-,51-,52-,53+,54+,55+,56+,57+,59-,62+,63+,64-,66-,67+,75-;39-,47-,49+,56+,57+,58-,59-,64+,65-,66-,67-,68+,69-,76?;23-,24-,25+,27+,28+;16-;;;;/m1110..../s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid?

(2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid has a molecular weight of 4410.13 g/mol, XLogP of 13.70, 89 rotatable bonds, 25 hydrogen bond donors, and 77 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;tetrakis(carbon dioxide);2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-methyl-5-[[(2R)-2-methylbutanoyl]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;methyl (13R,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-[2-[2-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-11-propyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxyethyldisulfanyl]ethoxycarbonylamino]acetyl]-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-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;(2S)-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 176523758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).