2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium

C166H254ClN31O68P4S3+2 — CID 91480341

IUPAC2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium
SMILES[H]/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(CO)NC(=O)COCCOCCOCCN(CCOCCOCCOCCNC(=O)CCN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)C(=O)C(CC(=O)N(CCCP(=O)(O)O)CCOCCOCCNC(=O)CN(C)CCN2CCCCC2)NC(=O)COCCOCP(=O)(O)COCCOCC(=O)[N+](C)(CCOCCOCCNC(=O)COCCN(C(=O)Oc2cc(OC)cc3c2C(=O)OC(C)CC=CC(=O)C(O)C(O)CCC3)c2cc([N+](=O)[O-])ccc2SSCC(N)C(=O)NCCOP(=O)(O)O)CCOCCOCCOCCNC(=O)CCC(NC(=O)c2ccc(N(Cc3cnc4nc(N)nc(O)c4n3)C(=O)OCc3ccc(OC(=O)N(C)CC[N+](C)(C)COP(=O)(O)O)cc3)cc2)C(=O)O)C1O
InChIInChI=1S/C166H252ClN31O68P4S3/c1-115-16-12-19-135(200)149(210)136(201)20-13-17-119-98-127(241-8)100-137(147(119)159(220)263-115)266-165(224)193(134-99-123(196(226)227)29-39-138(134)272-271-111-129(168)153(213)176-48-70-261-269(233,234)235)62-74-254-107-142(205)175-47-69-245-78-84-249-75-64-198(7,65-76-250-85-90-252-87-80-242-66-44-172-139(202)40-38-131(158(218)219)183-152(212)118-23-27-122(28-24-118)195(103-121-102-177-150-148(179-121)155(215)185-162(171)184-150)164(223)260-106-117-21-30-126(31-22-117)265-163(222)188(4)58-63-197(5,6)112-262-270(236,237)238)146(209)110-257-94-96-259-114-267(228,229)113-258-95-93-256-108-143(206)180-132(101-145(208)191(51-15-97-268(230,231)232)59-71-246-81-77-244-68-46-174-141(204)104-187(3)56-57-189-49-10-9-11-50-189)156(216)192(61-73-248-83-89-253-91-92-255-109-144(207)181-133(105-199)154(214)178-116(2)151(211)182-130-18-14-52-194(157(130)217)161(169)170)60-72-247-82-88-251-86-79-243-67-45-173-140(203)41-53-190-54-42-166(43-55-190,160(221)186-225)273(239,240)128-36-34-125(35-37-128)264-124-32-25-120(167)26-33-124/h12,19,21-37,39,98-100,102,115-116,129-133,136,149,157,199,201,210,217H,9-11,13-18,20,38,40-97,101,103-114,168H2,1-8H3,(H24-2,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,202,203,204,205,206,207,211,212,213,214,215,218,219,221,225,228,229,230,231,232,233,234,235,236,237,238)/p+2
InChIKeyNKPQMIARRPHDPW-UHFFFAOYSA-P
MW4027.56 g/mol
LogP-0.51
Rot. Bonds130

About 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium

2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium (PubChem CID 91480341) has the molecular formula C166H254ClN31O68P4S3+2 and a molecular weight of 4027.56 g/mol. Its IUPAC name is 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium.

Molecular Properties

Compound Name2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium
PubChem CID91480341
Molecular FormulaC166H254ClN31O68P4S3+2
Molecular Weight4027.56 g/mol
Exact Mass4024.52
IUPAC Name2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium
SMILES[H]/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(CO)NC(=O)COCCOCCOCCN(CCOCCOCCOCCNC(=O)CCN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)C(=O)C(CC(=O)N(CCCP(=O)(O)O)CCOCCOCCNC(=O)CN(C)CCN2CCCCC2)NC(=O)COCCOCP(=O)(O)COCCOCC(=O)[N+](C)(CCOCCOCCNC(=O)COCCN(C(=O)Oc2cc(OC)cc3c2C(=O)OC(C)CC=CC(=O)C(O)C(O)CCC3)c2cc([N+](=O)[O-])ccc2SSCC(N)C(=O)NCCOP(=O)(O)O)CCOCCOCCOCCNC(=O)CCC(NC(=O)c2ccc(N(Cc3cnc4nc(N)nc(O)c4n3)C(=O)OCc3ccc(OC(=O)N(C)CC[N+](C)(C)COP(=O)(O)O)cc3)cc2)C(=O)O)C1O
InChIInChI=1S/C166H252ClN31O68P4S3/c1-115-16-12-19-135(200)149(210)136(201)20-13-17-119-98-127(241-8)100-137(147(119)159(220)263-115)266-165(224)193(134-99-123(196(226)227)29-39-138(134)272-271-111-129(168)153(213)176-48-70-261-269(233,234)235)62-74-254-107-142(205)175-47-69-245-78-84-249-75-64-198(7,65-76-250-85-90-252-87-80-242-66-44-172-139(202)40-38-131(158(218)219)183-152(212)118-23-27-122(28-24-118)195(103-121-102-177-150-148(179-121)155(215)185-162(171)184-150)164(223)260-106-117-21-30-126(31-22-117)265-163(222)188(4)58-63-197(5,6)112-262-270(236,237)238)146(209)110-257-94-96-259-114-267(228,229)113-258-95-93-256-108-143(206)180-132(101-145(208)191(51-15-97-268(230,231)232)59-71-246-81-77-244-68-46-174-141(204)104-187(3)56-57-189-49-10-9-11-50-189)156(216)192(61-73-248-83-89-253-91-92-255-109-144(207)181-133(105-199)154(214)178-116(2)151(211)182-130-18-14-52-194(157(130)217)161(169)170)60-72-247-82-88-251-86-79-243-67-45-173-140(203)41-53-190-54-42-166(43-55-190,160(221)186-225)273(239,240)128-36-34-125(35-37-128)264-124-32-25-120(167)26-33-124/h12,19,21-37,39,98-100,102,115-116,129-133,136,149,157,199,201,210,217H,9-11,13-18,20,38,40-97,101,103-114,168H2,1-8H3,(H24-2,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,202,203,204,205,206,207,211,212,213,214,215,218,219,221,225,228,229,230,231,232,233,234,235,236,237,238)/p+2
InChIKeyNKPQMIARRPHDPW-UHFFFAOYSA-P
XLogP-0.51
TPSA1325.12 Ų
H-Bond Donors29
H-Bond Acceptors72
Rotatable Bonds130
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004027.56
LogP ≤ 5-0.51
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1072

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium?
The IUPAC name of 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium (CID 91480341) is 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium.
What is the SMILES notation for 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium?
The canonical SMILES for 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium is [H]/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(CO)NC(=O)COCCOCCOCCN(CCOCCOCCOCCNC(=O)CCN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)C(=O)C(CC(=O)N(CCCP(=O)(O)O)CCOCCOCCNC(=O)CN(C)CCN2CCCCC2)NC(=O)COCCOCP(=O)(O)COCCOCC(=O)[N+](C)(CCOCCOCCNC(=O)COCCN(C(=O)Oc2cc(OC)cc3c2C(=O)OC(C)CC=CC(=O)C(O)C(O)CCC3)c2cc([N+](=O)[O-])ccc2SSCC(N)C(=O)NCCOP(=O)(O)O)CCOCCOCCOCCNC(=O)CCC(NC(=O)c2ccc(N(Cc3cnc4nc(N)nc(O)c4n3)C(=O)OCc3ccc(OC(=O)N(C)CC[N+](C)(C)COP(=O)(O)O)cc3)cc2)C(=O)O)C1O.
What is the InChIKey of 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium?
The InChIKey is NKPQMIARRPHDPW-UHFFFAOYSA-P. The full InChI is InChI=1S/C166H252ClN31O68P4S3/c1-115-16-12-19-135(200)149(210)136(201)20-13-17-119-98-127(241-8)100-137(147(119)159(220)263-115)266-165(224)193(134-99-123(196(226)227)29-39-138(134)272-271-111-129(168)153(213)176-48-70-261-269(233,234)235)62-74-254-107-142(205)175-47-69-245-78-84-249-75-64-198(7,65-76-250-85-90-252-87-80-242-66-44-172-139(202)40-38-131(158(218)219)183-152(212)118-23-27-122(28-24-118)195(103-121-102-177-150-148(179-121)155(215)185-162(171)184-150)164(223)260-106-117-21-30-126(31-22-117)265-163(222)188(4)58-63-197(5,6)112-262-270(236,237)238)146(209)110-257-94-96-259-114-267(228,229)113-258-95-93-256-108-143(206)180-132(101-145(208)191(51-15-97-268(230,231)232)59-71-246-81-77-244-68-46-174-141(204)104-187(3)56-57-189-49-10-9-11-50-189)156(216)192(61-73-248-83-89-253-91-92-255-109-144(207)181-133(105-199)154(214)178-116(2)151(211)182-130-18-14-52-194(157(130)217)161(169)170)60-72-247-82-88-251-86-79-243-67-45-173-140(203)41-53-190-54-42-166(43-55-190,160(221)186-225)273(239,240)128-36-34-125(35-37-128)264-124-32-25-120(167)26-33-124/h12,19,21-37,39,98-100,102,115-116,129-133,136,149,157,199,201,210,217H,9-11,13-18,20,38,40-97,101,103-114,168H2,1-8H3,(H24-2,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,202,203,204,205,206,207,211,212,213,214,215,218,219,221,225,228,229,230,231,232,233,234,235,236,237,238)/p+2.
What are the key properties of 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium?
2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium has a molecular weight of 4027.56 g/mol, XLogP of -0.51, 130 rotatable bonds, 29 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2-amino-4-hydroxypteridin-6-yl)methyl-[4-[[4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-N-[(9,10-dihydroxy-16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-18-yl)oxycarbonyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-[2-[[1-[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-[3-[4-[4-(4-chlorophenoxy)phenyl]sulfonyl-4-(hydroxycarbamoyl)piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-[2-[2-[2-[[2-[methyl(2-piperidin-1-ylethyl)amino]acetyl]amino]ethoxy]ethoxy]ethyl-(3-phosphonopropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl-hydroxyphosphoryl]methoxy]ethoxy]acetyl]-methylazaniumyl]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]phenyl]carbamoyl]oxymethyl]phenoxy]carbonyl-methylamino]ethyl-dimethyl-(phosphonooxymethyl)azanium is sourced from PubChem (CID 91480341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).