tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate

C105H162F2N28O33 — CID 158708043

About tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate

tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate (PubChem CID 158708043) has the molecular formula C105H162F2N28O33 and a molecular weight of 2382.61 g/mol. Its IUPAC name is tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate
• PubChem CID: 158708043
• Molecular Formula: C105H162F2N28O33
• Molecular Weight: 2382.61 g/mol
• Exact Mass: 2381.18
• IUPAC Name: tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate
• SMILES: CC(=O)CCCCCC(NC(=O)CNC(=O)C(CCCN=C(N)N)CC(=O)OC(C)(C)C)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1F.CCOC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCCCCC(C)=O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)NC1[C@@H](CO)O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H]1O.CCOC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCCCCC(C)=O)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1F
• InChI: InChI=1S/C43H64N12O11.C32H51FN8O11.C30H47FN8O11/c1-6-65-33(59)20-27(12-10-18-46-43(44)45)39(61)47-21-32(58)51-29(13-9-7-8-11-25(2)57)40(62)52-30(19-26-14-16-28(64-5)17-15-26)41(63)53-34-31(22-56)66-42(36(34)60)55-24-50-35-37(54(3)4)48-23-49-38(35)55;1-17(43)9-6-5-7-11-20(28(49)39-26-19(33)15-41(31(50)40-26)29-25(47)24(46)21(16-42)51-29)38-22(44)14-37-27(48)18(10-8-12-36-30(34)35)13-23(45)52-32(2,3)4;1-3-49-22(43)12-17(9-7-11-34-29(32)33)26(46)35-13-21(42)36-19(10-6-4-5-8-16(2)41)27(47)37-25-18(31)14-39(30(48)38-25)28-24(45)23(44)20(15-40)50-28/h14-17,23-24,27,29-31,34,36,42,56,60H,6-13,18-22H2,1-5H3,(H,47,61)(H,51,58)(H,52,62)(H,53,63)(H4,44,45,46);15,18,20-21,24-25,29,42,46-47H,5-14,16H2,1-4H3,(H,37,48)(H,38,44)(H4,34,35,36)(H,39,40,49,50);14,17,19-20,23-24,28,40,44-45H,3-13,15H2,1-2H3,(H,35,46)(H,36,42)(H4,32,33,34)(H,37,38,47,48)/t27?,29?,30?,31-,34?,36+,42-;18?,20?,21-,24?,25+,29-;17?,19?,20-,23?,24+,28-/m111/s1
• InChIKey: IIJFWPUMJCZCTB-FYQCIFBESA-N
• XLogP: -4.70
• TPSA: 929.69 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 45
• Rotatable Bonds: 68
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2382.61
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate?

The IUPAC name of tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate (CID 158708043) is tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate.

What is the SMILES notation for tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate?

The canonical SMILES for tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate is CC(=O)CCCCCC(NC(=O)CNC(=O)C(CCCN=C(N)N)CC(=O)OC(C)(C)C)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1F.CCOC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCCCCC(C)=O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)NC1[C@@H](CO)O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H]1O.CCOC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCCCCC(C)=O)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1F.

What is the InChIKey of tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate?

The InChIKey is IIJFWPUMJCZCTB-FYQCIFBESA-N. The full InChI is InChI=1S/C43H64N12O11.C32H51FN8O11.C30H47FN8O11/c1-6-65-33(59)20-27(12-10-18-46-43(44)45)39(61)47-21-32(58)51-29(13-9-7-8-11-25(2)57)40(62)52-30(19-26-14-16-28(64-5)17-15-26)41(63)53-34-31(22-56)66-42(36(34)60)55-24-50-35-37(54(3)4)48-23-49-38(35)55;1-17(43)9-6-5-7-11-20(28(49)39-26-19(33)15-41(31(50)40-26)29-25(47)24(46)21(16-42)51-29)38-22(44)14-37-27(48)18(10-8-12-36-30(34)35)13-23(45)52-32(2,3)4;1-3-49-22(43)12-17(9-7-11-34-29(32)33)26(46)35-13-21(42)36-19(10-6-4-5-8-16(2)41)27(47)37-25-18(31)14-39(30(48)38-25)28-24(45)23(44)20(15-40)50-28/h14-17,23-24,27,29-31,34,36,42,56,60H,6-13,18-22H2,1-5H3,(H,47,61)(H,51,58)(H,52,62)(H,53,63)(H4,44,45,46);15,18,20-21,24-25,29,42,46-47H,5-14,16H2,1-4H3,(H,37,48)(H,38,44)(H4,34,35,36)(H,39,40,49,50);14,17,19-20,23-24,28,40,44-45H,3-13,15H2,1-2H3,(H,35,46)(H,36,42)(H4,32,33,34)(H,37,38,47,48)/t27?,29?,30?,31-,34?,36+,42-;18?,20?,21-,24?,25+,29-;17?,19?,20-,23?,24+,28-/m111/s1.

What are the key properties of tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate?

tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate has a molecular weight of 2382.61 g/mol, XLogP of -4.70, 68 rotatable bonds, 24 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate;ethyl 6-(diaminomethylideneamino)-3-[[2-[[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]amino]-2-oxoethyl]carbamoyl]hexanoate is sourced from PubChem (CID 158708043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).