[4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate

C166H215N49O63P6 — CID 159161391

About [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate

[4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate (PubChem CID 159161391) has the molecular formula C166H215N49O63P6 and a molecular weight of 4090.67 g/mol. Its IUPAC name is [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate.

Molecular Properties

• Compound Name: [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate
• PubChem CID: 159161391
• Molecular Formula: C166H215N49O63P6
• Molecular Weight: 4090.67 g/mol
• Exact Mass: 4088.36
• IUPAC Name: [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate
• SMILES: C.C.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(COP(=O)(O)O[C@H]3[C@H]2OC(=O)NCCNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CN=[N+]=[N-])C(C)C)cc2)O[C@@H](n2cnc3c(NC(=O)c5ccccc5)cccc32)[C@@H]4C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](C)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2OC(=O)NCCCC(=O)OC(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](C)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2OC(=O)NCCN)c(=O)[nH]1.CC(C)C(CC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CCCCC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CN.O
• InChI: InChI=1S/C58H72N18O21P2.C41H51N11O17P2.C35H42N12O15P2.C29H35N7O9.CH5N.2CH4.H2O/c1-29(2)41(70-40(77)23-66-74-60)51(81)69-36(14-10-20-61-55(59)83)50(80)67-34-18-16-32(17-19-34)24-90-57(84)62-21-22-63-58(85)95-46-45-39(94-54(46)76-28-65-43-47(76)71-56(73-52(43)82)72-48(78)30(3)4)26-92-98(86,87)96-44-31(5)53(93-38(44)25-91-99(88,89)97-45)75-27-64-42-35(13-9-15-37(42)75)68-49(79)33-11-7-6-8-12-33;1-20(2)34(54)49-39-48-33-27(36(56)50-39)46-19-52(33)38-30(66-40(57)42-14-10-13-25(53)67-41(4,5)6)29-24(65-38)16-63-70(58,59)68-28-21(3)37(64-23(28)15-62-71(60,61)69-29)51-18-45-26-31(43-17-44-32(26)51)47-35(55)22-11-8-7-9-12-22;1-16(2)29(48)44-34-43-28-22(31(50)45-34)41-15-47(28)33-25(60-35(51)37-10-9-36)24-20(59-33)12-57-63(52,53)61-23-17(3)32(58-19(23)11-56-64(54,55)62-24)46-14-40-21-26(38-13-39-27(21)46)42-30(49)18-7-5-4-6-8-18;1-18(2)24(15-22(37)16-32-35-31)27(39)34-25(5-3-4-6-26(30)38)28(40)33-20-9-7-19(8-10-20)17-44-29(41)45-23-13-11-21(12-14-23)36(42)43;1-2;;;/h6-9,11-13,15-19,27-31,36,38-39,41,44-46,53-54H,10,14,20-26H2,1-5H3,(H,62,84)(H,63,85)(H,67,80)(H,68,79)(H,69,81)(H,70,77)(H,86,87)(H,88,89)(H3,59,61,83)(H2,71,72,73,78,82);7-9,11-12,17-21,23-24,28-30,37-38H,10,13-16H2,1-6H3,(H,42,57)(H,58,59)(H,60,61)(H,43,44,47,55)(H2,48,49,50,54,56);4-8,13-17,19-20,23-25,32-33H,9-12,36H2,1-3H3,(H,37,51)(H,52,53)(H,54,55)(H,38,39,42,49)(H2,43,44,45,48,50);7-14,18,24-25H,3-6,15-17H2,1-2H3,(H2,30,38)(H,33,40)(H,34,39);2H2,1H3;2*1H4;1H2/t31-,36+,38?,39-,41+,44+,45-,46-,53-,54-;21-,23-,24-,28+,29-,30-,37-,38-;17-,19-,20-,23+,24-,25-,32-,33-;24?,25-;;;;/m1110..../s1
• InChIKey: TYOSRNDTQOTPOB-DIAXBHNKSA-N
• XLogP: 12.93
• TPSA: 1560.40 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 79
• Rotatable Bonds: 62
• Heavy Atoms: 284
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4090.67
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	79

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate?

The IUPAC name of [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate (CID 159161391) is [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate.

What is the SMILES notation for [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate?

The canonical SMILES for [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate is C.C.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(COP(=O)(O)O[C@H]3[C@H]2OC(=O)NCCNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CN=[N+]=[N-])C(C)C)cc2)O[C@@H](n2cnc3c(NC(=O)c5ccccc5)cccc32)[C@@H]4C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](C)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2OC(=O)NCCCC(=O)OC(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](C)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2OC(=O)NCCN)c(=O)[nH]1.CC(C)C(CC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CCCCC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CN.O.

What is the InChIKey of [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate?

The InChIKey is TYOSRNDTQOTPOB-DIAXBHNKSA-N. The full InChI is InChI=1S/C58H72N18O21P2.C41H51N11O17P2.C35H42N12O15P2.C29H35N7O9.CH5N.2CH4.H2O/c1-29(2)41(70-40(77)23-66-74-60)51(81)69-36(14-10-20-61-55(59)83)50(80)67-34-18-16-32(17-19-34)24-90-57(84)62-21-22-63-58(85)95-46-45-39(94-54(46)76-28-65-43-47(76)71-56(73-52(43)82)72-48(78)30(3)4)26-92-98(86,87)96-44-31(5)53(93-38(44)25-91-99(88,89)97-45)75-27-64-42-35(13-9-15-37(42)75)68-49(79)33-11-7-6-8-12-33;1-20(2)34(54)49-39-48-33-27(36(56)50-39)46-19-52(33)38-30(66-40(57)42-14-10-13-25(53)67-41(4,5)6)29-24(65-38)16-63-70(58,59)68-28-21(3)37(64-23(28)15-62-71(60,61)69-29)51-18-45-26-31(43-17-44-32(26)51)47-35(55)22-11-8-7-9-12-22;1-16(2)29(48)44-34-43-28-22(31(50)45-34)41-15-47(28)33-25(60-35(51)37-10-9-36)24-20(59-33)12-57-63(52,53)61-23-17(3)32(58-19(23)11-56-64(54,55)62-24)46-14-40-21-26(38-13-39-27(21)46)42-30(49)18-7-5-4-6-8-18;1-18(2)24(15-22(37)16-32-35-31)27(39)34-25(5-3-4-6-26(30)38)28(40)33-20-9-7-19(8-10-20)17-44-29(41)45-23-13-11-21(12-14-23)36(42)43;1-2;;;/h6-9,11-13,15-19,27-31,36,38-39,41,44-46,53-54H,10,14,20-26H2,1-5H3,(H,62,84)(H,63,85)(H,67,80)(H,68,79)(H,69,81)(H,70,77)(H,86,87)(H,88,89)(H3,59,61,83)(H2,71,72,73,78,82);7-9,11-12,17-21,23-24,28-30,37-38H,10,13-16H2,1-6H3,(H,42,57)(H,58,59)(H,60,61)(H,43,44,47,55)(H2,48,49,50,54,56);4-8,13-17,19-20,23-25,32-33H,9-12,36H2,1-3H3,(H,37,51)(H,52,53)(H,54,55)(H,38,39,42,49)(H2,43,44,45,48,50);7-14,18,24-25H,3-6,15-17H2,1-2H3,(H2,30,38)(H,33,40)(H,34,39);2H2,1H3;2*1H4;1H2/t31-,36+,38?,39-,41+,44+,45-,46-,53-,54-;21-,23-,24-,28+,29-,30-,37-,38-;17-,19-,20-,23+,24-,25-,32-,33-;24?,25-;;;;/m1110..../s1.

What are the key properties of [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate?

[4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate has a molecular weight of 4090.67 g/mol, XLogP of 12.93, 62 rotatable bonds, 29 hydrogen bond donors, and 79 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-7-amino-2-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[(1S,6R,8R,9R,10R,17R,18R)-17-(4-benzamidobenzimidazol-1-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]carbamate;[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(2-aminoethyl)carbamate;tert-butyl 4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12-dihydroxy-18-methyl-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]butanoate;methanamine;methane;hydrate is sourced from PubChem (CID 159161391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).