[2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate

C129H195N25O58P4S2 — CID 90891898

IUPAC[2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate
SMILES[H]/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(CO)NC(=O)COCCOCCOCCN(CCOCCOCCOCC(=O)NCCCCCCC)C(=O)COCCOCCOCCOCC(=O)N(CCOCCOCCOCC(=O)NCCSCC2OC(N3C=NC4C(NCc5ccc([N+](=O)[O-])cc5)N=CNC43)C3OC(c4ccc(OP5(=O)OCC(OP(=O)(O)O)CO5)c(C(=O)OCC(=O)N(C)C)c4)OC23)CCOCCOCCOCC(=O)NCCSCC2OC(n3cnc4c3NC=NC4NCc3ccc([N+](=O)[O-])cc3)C3OC(c4ccc(OP5(=O)OCC(OP(=O)(O)O)CO5)c(C(=O)OCC(=O)N(C)C)c4)OC23)C1O
InChIInChI=1S/C129H195N25O58P4S2/c1-7-8-9-10-11-26-132-102(156)71-191-54-48-185-42-38-181-34-30-149(33-37-184-41-45-188-51-57-194-74-105(159)144-97(66-155)121(165)143-85(2)120(164)145-96-13-12-29-150(122(96)166)129(130)131)109(163)76-196-59-53-190-47-46-189-52-58-195-75-108(162)148(31-35-182-39-43-186-49-55-192-72-103(157)133-27-60-217-79-100-112-114(123(203-100)151-83-141-110-116(137-81-139-118(110)151)135-64-86-14-20-90(21-15-86)153(169)170)207-127(205-112)88-18-24-98(94(62-88)125(167)197-77-106(160)146(3)4)211-215(179)199-67-92(68-200-215)209-213(173,174)175)32-36-183-40-44-187-50-56-193-73-104(158)134-28-61-218-80-101-113-115(124(204-101)152-84-142-111-117(138-82-140-119(111)152)136-65-87-16-22-91(23-17-87)154(171)172)208-128(206-113)89-19-25-99(95(63-89)126(168)198-78-107(161)147(5)6)212-216(180)201-69-93(70-202-216)210-214(176,177)178/h14-25,62-63,81-85,92-93,96-97,100-101,110,112-118,122-124,127-128,135-136,155,166H,7-13,26-61,64-80H2,1-6H3,(H3,130,131)(H,132,156)(H,133,157)(H,134,158)(H,137,139)(H,138,140)(H,143,165)(H,144,159)(H,145,164)(H2,173,174,175)(H2,176,177,178)
InChIKeyUUOZCNCGIWBQIB-UHFFFAOYSA-N
MW3212.13 g/mol
LogP-0.69
Rot. Bonds105

About [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate

[2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate (PubChem CID 90891898) has the molecular formula C129H195N25O58P4S2 and a molecular weight of 3212.13 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate
PubChem CID90891898
Molecular FormulaC129H195N25O58P4S2
Molecular Weight3212.13 g/mol
Exact Mass3210.15
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate
SMILES[H]/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(CO)NC(=O)COCCOCCOCCN(CCOCCOCCOCC(=O)NCCCCCCC)C(=O)COCCOCCOCCOCC(=O)N(CCOCCOCCOCC(=O)NCCSCC2OC(N3C=NC4C(NCc5ccc([N+](=O)[O-])cc5)N=CNC43)C3OC(c4ccc(OP5(=O)OCC(OP(=O)(O)O)CO5)c(C(=O)OCC(=O)N(C)C)c4)OC23)CCOCCOCCOCC(=O)NCCSCC2OC(n3cnc4c3NC=NC4NCc3ccc([N+](=O)[O-])cc3)C3OC(c4ccc(OP5(=O)OCC(OP(=O)(O)O)CO5)c(C(=O)OCC(=O)N(C)C)c4)OC23)C1O
InChIInChI=1S/C129H195N25O58P4S2/c1-7-8-9-10-11-26-132-102(156)71-191-54-48-185-42-38-181-34-30-149(33-37-184-41-45-188-51-57-194-74-105(159)144-97(66-155)121(165)143-85(2)120(164)145-96-13-12-29-150(122(96)166)129(130)131)109(163)76-196-59-53-190-47-46-189-52-58-195-75-108(162)148(31-35-182-39-43-186-49-55-192-72-103(157)133-27-60-217-79-100-112-114(123(203-100)151-83-141-110-116(137-81-139-118(110)151)135-64-86-14-20-90(21-15-86)153(169)170)207-127(205-112)88-18-24-98(94(62-88)125(167)197-77-106(160)146(3)4)211-215(179)199-67-92(68-200-215)209-213(173,174)175)32-36-183-40-44-187-50-56-193-73-104(158)134-28-61-218-80-101-113-115(124(204-101)152-84-142-111-117(138-82-140-119(111)152)136-65-87-16-22-91(23-17-87)154(171)172)208-128(206-113)89-19-25-99(95(63-89)126(168)198-78-107(161)147(5)6)212-216(180)201-69-93(70-202-216)210-214(176,177)178/h14-25,62-63,81-85,92-93,96-97,100-101,110,112-118,122-124,127-128,135-136,155,166H,7-13,26-61,64-80H2,1-6H3,(H3,130,131)(H,132,156)(H,133,157)(H,134,158)(H,137,139)(H,138,140)(H,143,165)(H,144,159)(H,145,164)(H2,173,174,175)(H2,176,177,178)
InChIKeyUUOZCNCGIWBQIB-UHFFFAOYSA-N
XLogP-0.69
TPSA1020.65 Ų
H-Bond Donors18
H-Bond Acceptors67
Rotatable Bonds105
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003212.13
LogP ≤ 5-0.69
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1067

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate (CID 90891898) is [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate is [H]/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(CO)NC(=O)COCCOCCOCCN(CCOCCOCCOCC(=O)NCCCCCCC)C(=O)COCCOCCOCCOCC(=O)N(CCOCCOCCOCC(=O)NCCSCC2OC(N3C=NC4C(NCc5ccc([N+](=O)[O-])cc5)N=CNC43)C3OC(c4ccc(OP5(=O)OCC(OP(=O)(O)O)CO5)c(C(=O)OCC(=O)N(C)C)c4)OC23)CCOCCOCCOCC(=O)NCCSCC2OC(n3cnc4c3NC=NC4NCc3ccc([N+](=O)[O-])cc3)C3OC(c4ccc(OP5(=O)OCC(OP(=O)(O)O)CO5)c(C(=O)OCC(=O)N(C)C)c4)OC23)C1O.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate?
The InChIKey is UUOZCNCGIWBQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C129H195N25O58P4S2/c1-7-8-9-10-11-26-132-102(156)71-191-54-48-185-42-38-181-34-30-149(33-37-184-41-45-188-51-57-194-74-105(159)144-97(66-155)121(165)143-85(2)120(164)145-96-13-12-29-150(122(96)166)129(130)131)109(163)76-196-59-53-190-47-46-189-52-58-195-75-108(162)148(31-35-182-39-43-186-49-55-192-72-103(157)133-27-60-217-79-100-112-114(123(203-100)151-83-141-110-116(137-81-139-118(110)151)135-64-86-14-20-90(21-15-86)153(169)170)207-127(205-112)88-18-24-98(94(62-88)125(167)197-77-106(160)146(3)4)211-215(179)199-67-92(68-200-215)209-213(173,174)175)32-36-183-40-44-187-50-56-193-73-104(158)134-28-61-218-80-101-113-115(124(204-101)152-84-142-111-117(138-82-140-119(111)152)136-65-87-16-22-91(23-17-87)154(171)172)208-128(206-113)89-19-25-99(95(63-89)126(168)198-78-107(161)147(5)6)212-216(180)201-69-93(70-202-216)210-214(176,177)178/h14-25,62-63,81-85,92-93,96-97,100-101,110,112-118,122-124,127-128,135-136,155,166H,7-13,26-61,64-80H2,1-6H3,(H3,130,131)(H,132,156)(H,133,157)(H,134,158)(H,137,139)(H,138,140)(H,143,165)(H,144,159)(H,145,164)(H2,173,174,175)(H2,176,177,178).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate?
[2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate has a molecular weight of 3212.13 g/mol, XLogP of -0.69, 105 rotatable bonds, 18 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-[[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[[1-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-(heptylamino)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-[2-[[2-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]-4-[6-[(4-nitrophenyl)methylamino]-3,6-dihydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylsulfanylmethyl]-4-[6-[(4-nitrophenyl)methylamino]-3,4,5,6-tetrahydropurin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-2-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]benzoate is sourced from PubChem (CID 90891898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).