[(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine

C127H178ClN10O34P — CID 159781775

IUPAC[(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine
SMILESC1CCNC1.C=CCOC(=O)Nc1cc(OCCCCC)c(C)cc1C(=O)N1CCC[C@H]1COC(C)=O.C=CCOC(=O)Nc1cc(OCCCCCC(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c2ccccc32)c(C)cc1C(=O)N1CCC[C@H]1COC(C)=O.C=CCOC(=O)Nc1cc(OCCCCCC(=O)OCC)c(C)cc1C(=O)N1CCC[C@H]1CO.C=CCOC(=O)Nc1cc(OCCCCCC(=O)OCC)c(C)cc1C(=O)N1CCC[C@H]1COC(C)=O.O=C=O
InChIInChI=1S/C46H61ClN3O11P.C27H38N2O8.C25H36N2O7.C24H34N2O6.C4H9N.CO2/c1-10-22-57-44(54)48-37-25-39(30(2)24-36(37)43(53)49-21-16-17-33(49)29-58-31(3)51)56-23-15-11-12-20-41(52)50-28-32(27-47)42-35-19-14-13-18-34(35)40(26-38(42)50)59-62(55,60-45(4,5)6)61-46(7,8)9;1-5-14-36-27(33)28-23-17-24(35-15-9-7-8-12-25(31)34-6-2)19(3)16-22(23)26(32)29-13-10-11-21(29)18-37-20(4)30;1-4-13-34-25(31)26-21-16-22(33-14-8-6-7-11-23(29)32-5-2)18(3)15-20(21)24(30)27-12-9-10-19(27)17-28;1-5-7-8-13-30-22-15-21(25-24(29)31-12-6-2)20(14-17(22)3)23(28)26-11-9-10-19(26)16-32-18(4)27;1-2-4-5-3-1;2-1-3/h10,13-14,18-19,24-26,32-33H,1,11-12,15-17,20-23,27-29H2,2-9H3,(H,48,54);5,16-17,21H,1,6-15,18H2,2-4H3,(H,28,33);4,15-16,19,28H,1,5-14,17H2,2-3H3,(H,26,31);6,14-15,19H,2,5,7-13,16H2,1,3-4H3,(H,25,29);5H,1-4H2;/t32-,33+;21-;2*19-;;/m1000../s1
InChIKeyNHLIULPOVZNTFP-GPIYPIPRSA-N
MW2455.28 g/mol
LogP22.96
Rot. Bonds56

About [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine

[(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine (PubChem CID 159781775) has the molecular formula C127H178ClN10O34P and a molecular weight of 2455.28 g/mol. Its IUPAC name is [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine.

Molecular Properties

Compound Name[(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine
PubChem CID159781775
Molecular FormulaC127H178ClN10O34P
Molecular Weight2455.28 g/mol
Exact Mass2453.19
IUPAC Name[(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine
SMILESC1CCNC1.C=CCOC(=O)Nc1cc(OCCCCC)c(C)cc1C(=O)N1CCC[C@H]1COC(C)=O.C=CCOC(=O)Nc1cc(OCCCCCC(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c2ccccc32)c(C)cc1C(=O)N1CCC[C@H]1COC(C)=O.C=CCOC(=O)Nc1cc(OCCCCCC(=O)OCC)c(C)cc1C(=O)N1CCC[C@H]1CO.C=CCOC(=O)Nc1cc(OCCCCCC(=O)OCC)c(C)cc1C(=O)N1CCC[C@H]1COC(C)=O.O=C=O
InChIInChI=1S/C46H61ClN3O11P.C27H38N2O8.C25H36N2O7.C24H34N2O6.C4H9N.CO2/c1-10-22-57-44(54)48-37-25-39(30(2)24-36(37)43(53)49-21-16-17-33(49)29-58-31(3)51)56-23-15-11-12-20-41(52)50-28-32(27-47)42-35-19-14-13-18-34(35)40(26-38(42)50)59-62(55,60-45(4,5)6)61-46(7,8)9;1-5-14-36-27(33)28-23-17-24(35-15-9-7-8-12-25(31)34-6-2)19(3)16-22(23)26(32)29-13-10-11-21(29)18-37-20(4)30;1-4-13-34-25(31)26-21-16-22(33-14-8-6-7-11-23(29)32-5-2)18(3)15-20(21)24(30)27-12-9-10-19(27)17-28;1-5-7-8-13-30-22-15-21(25-24(29)31-12-6-2)20(14-17(22)3)23(28)26-11-9-10-19(26)16-32-18(4)27;1-2-4-5-3-1;2-1-3/h10,13-14,18-19,24-26,32-33H,1,11-12,15-17,20-23,27-29H2,2-9H3,(H,48,54);5,16-17,21H,1,6-15,18H2,2-4H3,(H,28,33);4,15-16,19,28H,1,5-14,17H2,2-3H3,(H,26,31);6,14-15,19H,2,5,7-13,16H2,1,3-4H3,(H,25,29);5H,1-4H2;/t32-,33+;21-;2*19-;;/m1000../s1
InChIKeyNHLIULPOVZNTFP-GPIYPIPRSA-N
XLogP22.96
TPSA534.45 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds56
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002455.28
LogP ≤ 522.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine with MolForge

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Related Compounds

dipotassium;[(1S)-3-[6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-5-amino-2-methylphenoxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-[[4-[[(2S)-2-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(chloromethyl)-3-[6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-[[4-[[(2S)-2-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;deuterioethane;deuteriomethylphosphane;hydride;methane;oxido formate;prop-2-enyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxoheptan-2-yl]carbamate
CID 157438965
[(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate
CID 118184218
[4-[(3S)-3-amino-7-(methylamino)-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;deuteriomethylphosphane;1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutane-1-carboxylic acid;[4-[(3S)-7-(methylamino)-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-7-(methylamino)-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl 2-[5-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methylphenyl]acetate;pyrrolidine
CID 157246648
[4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 162055357
[4-[(3S)-7-amino-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-(methylamino)-2-oxoheptyl]phenyl]methyl (6aS)-3-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 157372503
prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate
CID 158881734
6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
CID 145400077
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587
prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 11002603
(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methyl-5-(2-methylpropanoyl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 158129176
prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 11136041
(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 121254526

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine?
The IUPAC name of [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine (CID 159781775) is [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine.
What is the SMILES notation for [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine?
The canonical SMILES for [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine is C1CCNC1.C=CCOC(=O)Nc1cc(OCCCCC)c(C)cc1C(=O)N1CCC[C@H]1COC(C)=O.C=CCOC(=O)Nc1cc(OCCCCCC(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c2ccccc32)c(C)cc1C(=O)N1CCC[C@H]1COC(C)=O.C=CCOC(=O)Nc1cc(OCCCCCC(=O)OCC)c(C)cc1C(=O)N1CCC[C@H]1CO.C=CCOC(=O)Nc1cc(OCCCCCC(=O)OCC)c(C)cc1C(=O)N1CCC[C@H]1COC(C)=O.O=C=O.
What is the InChIKey of [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine?
The InChIKey is NHLIULPOVZNTFP-GPIYPIPRSA-N. The full InChI is InChI=1S/C46H61ClN3O11P.C27H38N2O8.C25H36N2O7.C24H34N2O6.C4H9N.CO2/c1-10-22-57-44(54)48-37-25-39(30(2)24-36(37)43(53)49-21-16-17-33(49)29-58-31(3)51)56-23-15-11-12-20-41(52)50-28-32(27-47)42-35-19-14-13-18-34(35)40(26-38(42)50)59-62(55,60-45(4,5)6)61-46(7,8)9;1-5-14-36-27(33)28-23-17-24(35-15-9-7-8-12-25(31)34-6-2)19(3)16-22(23)26(32)29-13-10-11-21(29)18-37-20(4)30;1-4-13-34-25(31)26-21-16-22(33-14-8-6-7-11-23(29)32-5-2)18(3)15-20(21)24(30)27-12-9-10-19(27)17-28;1-5-7-8-13-30-22-15-21(25-24(29)31-12-6-2)20(14-17(22)3)23(28)26-11-9-10-19(26)16-32-18(4)27;1-2-4-5-3-1;2-1-3/h10,13-14,18-19,24-26,32-33H,1,11-12,15-17,20-23,27-29H2,2-9H3,(H,48,54);5,16-17,21H,1,6-15,18H2,2-4H3,(H,28,33);4,15-16,19,28H,1,5-14,17H2,2-3H3,(H,26,31);6,14-15,19H,2,5,7-13,16H2,1,3-4H3,(H,25,29);5H,1-4H2;/t32-,33+;21-;2*19-;;/m1000../s1.
What are the key properties of [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine?
[(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine has a molecular weight of 2455.28 g/mol, XLogP of 22.96, 56 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[6-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methyl-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;carbon dioxide;ethyl 6-[4-[(2S)-2-(acetyloxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoate;[(2S)-1-[5-methyl-4-pentoxy-2-(prop-2-enoxycarbonylamino)benzoyl]pyrrolidin-2-yl]methyl acetate;pyrrolidine is sourced from PubChem (CID 159781775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).