[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C137H167N17O29 — CID 160528245

IUPAC[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@H](Oc3cc(-c4ccccc4)nc(OC)n3)C[C@H]1C(=O)N2.COc1ccc(CN2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc(OC)n4)CN3C2=O)cc1
InChIInChI=1S/C38H45N5O7.C36H41N5O7.C36H44N4O9.C27H37N3O6/c1-4-49-35(45)38-23-28(38)15-11-6-5-7-12-20-42(24-26-16-18-29(47-2)19-17-26)37(46)43-25-30(21-32(43)34(44)41-38)50-33-22-31(39-36(40-33)48-3)27-13-9-8-10-14-27;1-46-27-16-14-24(15-17-27)22-40-18-10-5-3-4-9-13-26-21-36(26,33(43)44)39-32(42)30-19-28(23-41(30)35(40)45)48-31-20-29(37-34(38-31)47-2)25-11-7-6-8-12-25;1-5-8-9-10-11-20-38(23-25-12-18-29(47-4)19-13-25)35(44)39-24-30(49-33(42)26-14-16-28(17-15-26)40(45)46)21-31(39)32(41)37-36(22-27(36)6-2)34(43)48-7-3;1-3-36-25(33)27-16-20(27)9-7-5-4-6-8-14-29(17-19-10-12-22(35-2)13-11-19)26(34)30-18-21(31)15-23(30)24(32)28-27/h8-11,13-19,22,28,30,32H,4-7,12,20-21,23-25H2,1-3H3,(H,41,44);6-9,11-17,20,26,28,30H,3-5,10,18-19,21-23H2,1-2H3,(H,39,42)(H,43,44);5-6,12-19,27,30-31H,1-2,7-11,20-24H2,3-4H3,(H,37,41);7,9-13,20-21,23,31H,3-6,8,14-18H2,1-2H3,(H,28,32)/b15-11-;13-9-;;9-7-/t28-,30-,32+,38-;26-,28-,30+,36-;27-,30+,31+,36-;20-,21+,23+,27-/m1111/s1
InChIKeyQVEPJCJOWLYRHE-DLKSPCOASA-N
MW2515.93 g/mol
LogP17.68
Rot. Bonds39

About [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 160528245) has the molecular formula C137H167N17O29 and a molecular weight of 2515.93 g/mol. Its IUPAC name is [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID160528245
Molecular FormulaC137H167N17O29
Molecular Weight2515.93 g/mol
Exact Mass2514.21
IUPAC Name[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@H](Oc3cc(-c4ccccc4)nc(OC)n3)C[C@H]1C(=O)N2.COc1ccc(CN2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc(OC)n4)CN3C2=O)cc1
InChIInChI=1S/C38H45N5O7.C36H41N5O7.C36H44N4O9.C27H37N3O6/c1-4-49-35(45)38-23-28(38)15-11-6-5-7-12-20-42(24-26-16-18-29(47-2)19-17-26)37(46)43-25-30(21-32(43)34(44)41-38)50-33-22-31(39-36(40-33)48-3)27-13-9-8-10-14-27;1-46-27-16-14-24(15-17-27)22-40-18-10-5-3-4-9-13-26-21-36(26,33(43)44)39-32(42)30-19-28(23-41(30)35(40)45)48-31-20-29(37-34(38-31)47-2)25-11-7-6-8-12-25;1-5-8-9-10-11-20-38(23-25-12-18-29(47-4)19-13-25)35(44)39-24-30(49-33(42)26-14-16-28(17-15-26)40(45)46)21-31(39)32(41)37-36(22-27(36)6-2)34(43)48-7-3;1-3-36-25(33)27-16-20(27)9-7-5-4-6-8-14-29(17-19-10-12-22(35-2)13-11-19)26(34)30-18-21(31)15-23(30)24(32)28-27/h8-11,13-19,22,28,30,32H,4-7,12,20-21,23-25H2,1-3H3,(H,41,44);6-9,11-17,20,26,28,30H,3-5,10,18-19,21-23H2,1-2H3,(H,39,42)(H,43,44);5-6,12-19,27,30-31H,1-2,7-11,20-24H2,3-4H3,(H,37,41);7,9-13,20-21,23,31H,3-6,8,14-18H2,1-2H3,(H,28,32)/b15-11-;13-9-;;9-7-/t28-,30-,32+,38-;26-,28-,30+,36-;27-,30+,31+,36-;20-,21+,23+,27-/m1111/s1
InChIKeyQVEPJCJOWLYRHE-DLKSPCOASA-N
XLogP17.68
TPSA541.87 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds39
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002515.93
LogP ≤ 517.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59312853
ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 66870909
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate
CID 88576070
tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;ethyl 2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl (1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid
CID 159642298
(1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 70881266
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 159150192
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;N-methylhex-5-en-1-amine
CID 162046696
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-non-8-enoylpyrrolidin-3-yl] 4-nitrobenzoate
CID 59497221
ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 68590970
lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate
CID 169429440
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59312849
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 59165437

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 160528245) is [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is C=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@H](Oc3cc(-c4ccccc4)nc(OC)n3)C[C@H]1C(=O)N2.COc1ccc(CN2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc(OC)n4)CN3C2=O)cc1.
What is the InChIKey of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is QVEPJCJOWLYRHE-DLKSPCOASA-N. The full InChI is InChI=1S/C38H45N5O7.C36H41N5O7.C36H44N4O9.C27H37N3O6/c1-4-49-35(45)38-23-28(38)15-11-6-5-7-12-20-42(24-26-16-18-29(47-2)19-17-26)37(46)43-25-30(21-32(43)34(44)41-38)50-33-22-31(39-36(40-33)48-3)27-13-9-8-10-14-27;1-46-27-16-14-24(15-17-27)22-40-18-10-5-3-4-9-13-26-21-36(26,33(43)44)39-32(42)30-19-28(23-41(30)35(40)45)48-31-20-29(37-34(38-31)47-2)25-11-7-6-8-12-25;1-5-8-9-10-11-20-38(23-25-12-18-29(47-4)19-13-25)35(44)39-24-30(49-33(42)26-14-16-28(17-15-26)40(45)46)21-31(39)32(41)37-36(22-27(36)6-2)34(43)48-7-3;1-3-36-25(33)27-16-20(27)9-7-5-4-6-8-14-29(17-19-10-12-22(35-2)13-11-19)26(34)30-18-21(31)15-23(30)24(32)28-27/h8-11,13-19,22,28,30,32H,4-7,12,20-21,23-25H2,1-3H3,(H,41,44);6-9,11-17,20,26,28,30H,3-5,10,18-19,21-23H2,1-2H3,(H,39,42)(H,43,44);5-6,12-19,27,30-31H,1-2,7-11,20-24H2,3-4H3,(H,37,41);7,9-13,20-21,23,31H,3-6,8,14-18H2,1-2H3,(H,28,32)/b15-11-;13-9-;;9-7-/t28-,30-,32+,38-;26-,28-,30+,36-;27-,30+,31+,36-;20-,21+,23+,27-/m1111/s1.
What are the key properties of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 2515.93 g/mol, XLogP of 17.68, 39 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 160528245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).