tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide

C143H160F4N22O19 — CID 160718451

IUPACtert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)NCCN4CCOCC4)cn4c3c2Oc2cc3ccccc3cc2-4)C1.CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)c(N)c3c1=O)Oc1cc3ccccc3cc1-2.CN1CCCC1CCNC(=O)c1cn2c3c(c(NCC4CC(C)(C)N(O)C4(C)C)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.CN1CCCC1CCNC(=O)c1cn2c3cc4c(cc3oc3c(NCCC5CCCN5C)c(F)cc(c1=O)c32)c(=O)c1ccccc14
InChIInChI=1S/C37H38FN5O4.C36H42FN5O4.C35H39FN6O6.C35H41FN6O5/c1-41-15-5-7-21(41)11-13-39-32-29(38)17-27-33-36(32)47-31-19-26-25(23-9-3-4-10-24(23)34(26)44)18-30(31)43(33)20-28(35(27)45)37(46)40-14-12-22-8-6-16-42(22)2;1-35(2)18-23(36(3,4)42(35)45)19-39-30-27(37)17-25-31-33(30)46-29-16-22-10-7-6-9-21(22)15-28(29)41(31)20-26(32(25)43)34(44)38-13-12-24-11-8-14-40(24)5;1-35(2,3)48-34(45)39-22-8-10-41(18-22)30-27(36)28(37)26-29-32(30)47-25-17-21-7-5-4-6-20(21)16-24(25)42(29)19-23(31(26)43)33(44)38-9-11-40-12-14-46-15-13-40;1-35(2,3)47-34(45)39-22-12-15-41(18-22)30-27(36)28(37)26-29-32(30)46-25-17-21-11-7-6-10-20(21)16-24(25)42(29)19-23(31(26)43)33(44)38-13-8-9-14-40(4)5/h3-4,9-10,17-22,39H,5-8,11-16H2,1-2H3,(H,40,46);6-7,9-10,15-17,20,23-24,39,45H,8,11-14,18-19H2,1-5H3,(H,38,44);4-7,16-17,19,22H,8-15,18,37H2,1-3H3,(H,38,44)(H,39,45);6-7,10-11,16-17,19,22H,8-9,12-15,18,37H2,1-5H3,(H,38,44)(H,39,45)
InChIKeyRSTXOMZVTZZFIN-UHFFFAOYSA-N
MW2566.98 g/mol
LogP21.12
Rot. Bonds29

About tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide

tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide (PubChem CID 160718451) has the molecular formula C143H160F4N22O19 and a molecular weight of 2566.98 g/mol. Its IUPAC name is tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide
PubChem CID160718451
Molecular FormulaC143H160F4N22O19
Molecular Weight2566.98 g/mol
Exact Mass2565.22
IUPAC Nametert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)NCCN4CCOCC4)cn4c3c2Oc2cc3ccccc3cc2-4)C1.CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)c(N)c3c1=O)Oc1cc3ccccc3cc1-2.CN1CCCC1CCNC(=O)c1cn2c3c(c(NCC4CC(C)(C)N(O)C4(C)C)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.CN1CCCC1CCNC(=O)c1cn2c3cc4c(cc3oc3c(NCCC5CCCN5C)c(F)cc(c1=O)c32)c(=O)c1ccccc14
InChIInChI=1S/C37H38FN5O4.C36H42FN5O4.C35H39FN6O6.C35H41FN6O5/c1-41-15-5-7-21(41)11-13-39-32-29(38)17-27-33-36(32)47-31-19-26-25(23-9-3-4-10-24(23)34(26)44)18-30(31)43(33)20-28(35(27)45)37(46)40-14-12-22-8-6-16-42(22)2;1-35(2)18-23(36(3,4)42(35)45)19-39-30-27(37)17-25-31-33(30)46-29-16-22-10-7-6-9-21(22)15-28(29)41(31)20-26(32(25)43)34(44)38-13-12-24-11-8-14-40(24)5;1-35(2,3)48-34(45)39-22-8-10-41(18-22)30-27(36)28(37)26-29-32(30)47-25-17-21-7-5-4-6-20(21)16-24(25)42(29)19-23(31(26)43)33(44)38-9-11-40-12-14-46-15-13-40;1-35(2,3)47-34(45)39-22-12-15-41(18-22)30-27(36)28(37)26-29-32(30)46-25-17-21-11-7-6-10-20(21)16-24(25)42(29)19-23(31(26)43)33(44)38-13-8-9-14-40(4)5/h3-4,9-10,17-22,39H,5-8,11-16H2,1-2H3,(H,40,46);6-7,9-10,15-17,20,23-24,39,45H,8,11-14,18-19H2,1-5H3,(H,38,44);4-7,16-17,19,22H,8-15,18,37H2,1-3H3,(H,38,44)(H,39,45);6-7,10-11,16-17,19,22H,8-9,12-15,18,37H2,1-5H3,(H,38,44)(H,39,45)
InChIKeyRSTXOMZVTZZFIN-UHFFFAOYSA-N
XLogP21.12
TPSA469.92 Ų
H-Bond Donors11
H-Bond Acceptors35
Rotatable Bonds29
Heavy Atoms188
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002566.98
LogP ≤ 521.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide?
The IUPAC name of tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide (CID 160718451) is tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide.
What is the SMILES notation for tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide?
The canonical SMILES for tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide is CC(C)(C)OC(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)NCCN4CCOCC4)cn4c3c2Oc2cc3ccccc3cc2-4)C1.CN(C)CCCCNC(=O)c1cn2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)c(N)c3c1=O)Oc1cc3ccccc3cc1-2.CN1CCCC1CCNC(=O)c1cn2c3c(c(NCC4CC(C)(C)N(O)C4(C)C)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.CN1CCCC1CCNC(=O)c1cn2c3cc4c(cc3oc3c(NCCC5CCCN5C)c(F)cc(c1=O)c32)c(=O)c1ccccc14.
What is the InChIKey of tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide?
The InChIKey is RSTXOMZVTZZFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN5O4.C36H42FN5O4.C35H39FN6O6.C35H41FN6O5/c1-41-15-5-7-21(41)11-13-39-32-29(38)17-27-33-36(32)47-31-19-26-25(23-9-3-4-10-24(23)34(26)44)18-30(31)43(33)20-28(35(27)45)37(46)40-14-12-22-8-6-16-42(22)2;1-35(2)18-23(36(3,4)42(35)45)19-39-30-27(37)17-25-31-33(30)46-29-16-22-10-7-6-9-21(22)15-28(29)41(31)20-26(32(25)43)34(44)38-13-12-24-11-8-14-40(24)5;1-35(2,3)48-34(45)39-22-8-10-41(18-22)30-27(36)28(37)26-29-32(30)47-25-17-21-7-5-4-6-20(21)16-24(25)42(29)19-23(31(26)43)33(44)38-9-11-40-12-14-46-15-13-40;1-35(2,3)47-34(45)39-22-12-15-41(18-22)30-27(36)28(37)26-29-32(30)46-25-17-21-11-7-6-10-20(21)16-24(25)42(29)19-23(31(26)43)33(44)38-13-8-9-14-40(4)5/h3-4,9-10,17-22,39H,5-8,11-16H2,1-2H3,(H,40,46);6-7,9-10,15-17,20,23-24,39,45H,8,11-14,18-19H2,1-5H3,(H,38,44);4-7,16-17,19,22H,8-15,18,37H2,1-3H3,(H,38,44)(H,39,45);6-7,10-11,16-17,19,22H,8-9,12-15,18,37H2,1-5H3,(H,38,44)(H,39,45).
What are the key properties of tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide?
tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide has a molecular weight of 2566.98 g/mol, XLogP of 21.12, 29 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[16-amino-19-[4-(dimethylamino)butylcarbamoyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[16-amino-15-fluoro-19-(2-morpholin-4-ylethylcarbamoyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate;15-fluoro-14-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide is sourced from PubChem (CID 160718451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).