About N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (PubChem CID 158663363) has the molecular formula C129H128F4N20O15
and a molecular weight of 2274.56 g/mol. Its IUPAC name is N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.
Frequently Asked Questions
What is the IUPAC name of N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The IUPAC name of N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (CID 158663363) is N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is CN1CCC(N(C)C(=O)c2cn3c4c(c(N5CCC(N)C5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC1.CN1CCCC1CCNC(=O)c1cn2c3c(c(N4CC[C@@H](NC(=O)CCN5CCCCC5)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.Cc1ccn(C(=O)c2cn3c4c(c(N5CCC(N)C5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)c1CO.NCCCNC(=O)c1cn2c3c(c(N4CC[C@@H](N)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The InChIKey is IDAOWAAIGVLHDR-UHKJGBPXSA-N. The full InChI is InChI=1S/C41H45FN6O5.C31H32FN5O3.C30H25FN4O4.C27H26FN5O3/c1-45-15-7-8-26(45)11-14-43-41(51)30-24-48-32-22-34-28(27-9-3-4-10-33(27)52-34)21-35(32)53-40-37(48)29(39(30)50)20-31(42)38(40)47-19-12-25(23-47)44-36(49)13-18-46-16-5-2-6-17-46;1-34-10-8-21(9-11-34)35(2)31(39)23-17-37-25-13-18-5-3-4-6-19(18)14-26(25)40-30-27(37)22(29(23)38)15-24(32)28(30)36-12-7-20(33)16-36;1-16-6-9-34(24(16)15-36)30(38)21-14-35-23-10-17-4-2-3-5-18(17)11-25(23)39-29-26(35)20(28(21)37)12-22(31)27(29)33-8-7-19(32)13-33;28-20-12-18-23-26(24(20)32-9-6-17(30)13-32)36-22-11-16-5-2-1-4-15(16)10-21(22)33(23)14-19(25(18)34)27(35)31-8-3-7-29/h3-4,9-10,20-22,24-26H,2,5-8,11-19,23H2,1H3,(H,43,51)(H,44,49);3-6,13-15,17,20-21H,7-12,16,33H2,1-2H3;2-6,9-12,14,19,36H,7-8,13,15,32H2,1H3;1-2,4-5,10-12,14,17H,3,6-9,13,29-30H2,(H,31,35)/t25-,26?;;;17-/m1..1/s1.
What are the key properties of N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide has a molecular weight of 2274.56 g/mol, XLogP of 17.23, 20 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-14-[(3R)-3-aminopyrrolidin-1-yl]-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-nonaene-19-carboxamide;14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[2-(hydroxymethyl)-3-methylpyrrole-1-carbonyl]-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-18-one;14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-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]-21-oxo-17-[(3R)-3-(3-piperidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is sourced from PubChem (CID 158663363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).