(2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride

C146H188N34O39S4 — CID 176542510

About (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride

(2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride (PubChem CID 176542510) has the molecular formula C146H188N34O39S4 and a molecular weight of 3175.60 g/mol. Its IUPAC name is (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride.

Molecular Properties

• Compound Name: (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride
• PubChem CID: 176542510
• Molecular Formula: C146H188N34O39S4
• Molecular Weight: 3175.60 g/mol
• Exact Mass: 3173.29
• IUPAC Name: (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)NNC(=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(=O)CCCNC(=O)c5ccc(NCc6ccc7nc(N)[nH]c(=O)c7c6)cc5)[C@H](C)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.NC(N)=NCCCC(CC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@H](CSSCCOC(=O)CNC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[H][2H].[H][2H].[H][2H].[H][2H]
• InChI: InChI=1S/C87H116N16O15S2.C54H64N18O14S2.5CO2.4H2/c1-9-83(114)44-56-45-85(49-117-50-104,72-61(28-34-102(47-56)48-83)60-18-11-12-19-65(60)95-72)64-42-63-68(43-71(64)116-8)101(7)78-86(63)30-35-103-33-16-29-84(10-2,77(86)103)54(6)87(78,115)79(112)99-100-82(113)118-36-38-120-119-37-15-21-69(106)53(5)94-73(108)52(4)40-70(107)67(20-14-32-92-80(88)89)96-74(109)51(3)39-59(105)17-13-31-91-75(110)57-23-25-58(26-24-57)93-46-55-22-27-66-62(41-55)76(111)98-81(90)97-66;55-43-41-44(70-53(58)69-43)63-22-33(65-41)11-5-27-3-6-28(7-4-27)38(74)21-31(49(80)81)10-16-39(75)62-25-40(76)86-18-19-87-88-26-37(51(84)85)68-47(78)30(2-1-17-60-52(56)57)20-35(73)14-15-36(50(82)83)67-46(77)29-8-12-32(13-9-29)61-23-34-24-64-45-42(66-34)48(79)72-54(59)71-45;5*2-1-3;;;;/h11-12,16,18-19,22-27,29,41-43,50-54,56,67,77-78,93,95,114-115H,9-10,13-15,17,20-21,28,30-40,44-49H2,1-8H3,(H,91,110)(H,94,108)(H,96,109)(H,99,112)(H,100,113)(H4,88,89,92)(H3,90,97,98,111);3-4,6-9,12-13,22,24,30-31,36-37,61H,1-2,5,10-11,14-21,23,25-26H2,(H,62,75)(H,67,77)(H,68,78)(H,80,81)(H,82,83)(H,84,85)(H4,56,57,60)(H4,55,58,63,69,70)(H3,59,64,71,72,79);;;;;;4*1H/t51-,52-,53-,54+,56+,67-,77-,78+,83-,84-,85-,86+,87-;30?,31-,36-,37-;;;;;;;;;/m01........./s1/i;;;;;;;4*1+1
• InChIKey: TVJNDLZSTLNAKD-FBGKJYMUSA-N
• XLogP: 5.50
• TPSA: 1163.56 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 59
• Rotatable Bonds: 74
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3175.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride?

The IUPAC name of (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride (CID 176542510) is (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride.

What is the SMILES notation for (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride?

The canonical SMILES for (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)NNC(=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(=O)CCCNC(=O)c5ccc(NCc6ccc7nc(N)[nH]c(=O)c7c6)cc5)[C@H](C)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.NC(N)=NCCCC(CC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@H](CSSCCOC(=O)CNC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[H][2H].[H][2H].[H][2H].[H][2H].

What is the InChIKey of (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride?

The InChIKey is TVJNDLZSTLNAKD-FBGKJYMUSA-N. The full InChI is InChI=1S/C87H116N16O15S2.C54H64N18O14S2.5CO2.4H2/c1-9-83(114)44-56-45-85(49-117-50-104,72-61(28-34-102(47-56)48-83)60-18-11-12-19-65(60)95-72)64-42-63-68(43-71(64)116-8)101(7)78-86(63)30-35-103-33-16-29-84(10-2,77(86)103)54(6)87(78,115)79(112)99-100-82(113)118-36-38-120-119-37-15-21-69(106)53(5)94-73(108)52(4)40-70(107)67(20-14-32-92-80(88)89)96-74(109)51(3)39-59(105)17-13-31-91-75(110)57-23-25-58(26-24-57)93-46-55-22-27-66-62(41-55)76(111)98-81(90)97-66;55-43-41-44(70-53(58)69-43)63-22-33(65-41)11-5-27-3-6-28(7-4-27)38(74)21-31(49(80)81)10-16-39(75)62-25-40(76)86-18-19-87-88-26-37(51(84)85)68-47(78)30(2-1-17-60-52(56)57)20-35(73)14-15-36(50(82)83)67-46(77)29-8-12-32(13-9-29)61-23-34-24-64-45-42(66-34)48(79)72-54(59)71-45;5*2-1-3;;;;/h11-12,16,18-19,22-27,29,41-43,50-54,56,67,77-78,93,95,114-115H,9-10,13-15,17,20-21,28,30-40,44-49H2,1-8H3,(H,91,110)(H,94,108)(H,96,109)(H,99,112)(H,100,113)(H4,88,89,92)(H3,90,97,98,111);3-4,6-9,12-13,22,24,30-31,36-37,61H,1-2,5,10-11,14-21,23,25-26H2,(H,62,75)(H,67,77)(H,68,78)(H,80,81)(H,82,83)(H,84,85)(H4,56,57,60)(H4,55,58,63,69,70)(H3,59,64,71,72,79);;;;;;4*1H/t51-,52-,53-,54+,56+,67-,77-,78+,83-,84-,85-,86+,87-;30?,31-,36-,37-;;;;;;;;;/m01........./s1/i;;;;;;;4*1+1.

What are the key properties of (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride?

(2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride has a molecular weight of 3175.60 g/mol, XLogP of 5.50, 74 rotatable bonds, 26 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-[2-[2-[[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]ethyl]carbamoyl]-10-(diaminomethylideneamino)-5-oxodecanoic acid;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12S,19S)-10-[[2-[[(5S)-5-[[(2S,5S)-5-[[(2S)-7-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-methyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10-hydroxy-5-methoxy-8,11-dimethyl-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);deuterium monohydride is sourced from PubChem (CID 176542510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).