2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid)

C281H331B2F9N46O34 — CID 158889532

IUPAC2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid)
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NCC3OB(O)c4cc(NC(=O)OCc5ccccc5)ccc43)cc2N=C(C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NCC3OB(O)c4ccccc43)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)C(NC(=O)OCc3ccccc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CC(C)C4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CCC(C)C4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccccc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CNCC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)CCCc4ccccc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](N)C(C)C)c3)cc2N=C(N)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C35H39BN4O6.C35H39N5O4.C35H41N5O3.C33H38N6O2.C30H40N6O3.C28H35N5O2.C27H33N5O2.C26H31BN4O4.C26H32N6O2.3C2HF3O2/c1-4-15-40(16-5-2)34(42)27-17-23(3)38-31-19-26(12-11-25(31)18-27)33(41)37-21-32-29-14-13-28(20-30(29)36(44)46-32)39-35(43)45-22-24-9-7-6-8-10-24;1-3-16-40(17-4-2)34(42)27-18-25-10-11-26(19-31(25)38-32(36)20-27)33(41)37-28-14-12-24-13-15-30(29(24)21-28)39-35(43)44-22-23-8-6-5-7-9-23;1-3-17-40(18-4-2)35(43)29-20-27-14-15-28(21-32(27)39-33(36)22-29)34(42)38-30-19-26(23-37-24-30)13-16-31(41)12-8-11-25-9-6-5-7-10-25;1-3-13-39(14-4-2)33(41)26-16-24-10-11-25(18-30(24)37-31(34)19-26)32(40)36-28-17-27-22-38(15-12-29(27)35-20-28)21-23-8-6-5-7-9-23;1-5-11-36(12-6-2)30(39)23-14-21-8-9-22(15-25(21)35-27(31)16-23)29(38)34-24-13-20(17-33-18-24)7-10-26(37)28(32)19(3)4;1-4-10-33(11-5-2)28(35)22-13-19-8-9-21(15-25(19)32-26(29)16-22)27(34)31-23-14-20-7-6-18(3)12-24(20)30-17-23;1-4-8-32(9-5-2)27(34)21-12-18-6-7-19(14-24(18)31-25(28)15-21)26(33)30-22-13-20-10-17(3)11-23(20)29-16-22;1-3-11-31(12-4-2)26(33)19-13-17-9-10-18(14-22(17)30-24(28)15-19)25(32)29-16-23-20-7-5-6-8-21(20)27(34)35-23;1-3-9-32(10-4-2)26(34)19-11-17-5-6-18(13-23(17)31-24(27)14-19)25(33)30-21-12-20-15-28-8-7-22(20)29-16-21;3*3-2(4,5)1(6)7/h6-14,18-20,32,44H,4-5,15-17,21-22H2,1-3H3,(H,37,41)(H,39,43);5-12,14,18-19,21,30H,3-4,13,15-17,20,22H2,1-2H3,(H2,36,38)(H,37,41)(H,39,43);5-7,9-10,14-15,19-21,23-24H,3-4,8,11-13,16-18,22H2,1-2H3,(H2,36,39)(H,38,42);5-11,16-18,20H,3-4,12-15,19,21-22H2,1-2H3,(H2,34,37)(H,36,40);8-9,13-15,17-19,28H,5-7,10-12,16,32H2,1-4H3,(H2,31,35)(H,34,38);8-9,13-15,17-18H,4-7,10-12,16H2,1-3H3,(H2,29,32)(H,31,34);6-7,12-14,16-17H,4-5,8-11,15H2,1-3H3,(H2,28,31)(H,30,33);5-10,13-14,23,34H,3-4,11-12,15-16H2,1-2H3,(H2,28,30)(H,29,32);5-6,11-13,16,28H,3-4,7-10,14-15H2,1-2H3,(H2,27,31)(H,30,33);3*(H,6,7)/t;;;;28-;;;;;;;/m....0......./s1
InChIKeyBWYJPOAKJKFKCK-SBBHEHFXSA-N
MW5089.63 g/mol
LogP44.25
Rot. Bonds85

About 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid)

2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158889532) has the molecular formula C281H331B2F9N46O34 and a molecular weight of 5089.63 g/mol. Its IUPAC name is 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid)
PubChem CID158889532
Molecular FormulaC281H331B2F9N46O34
Molecular Weight5089.63 g/mol
Exact Mass5086.56
IUPAC Name2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid)
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NCC3OB(O)c4cc(NC(=O)OCc5ccccc5)ccc43)cc2N=C(C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NCC3OB(O)c4ccccc43)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)C(NC(=O)OCc3ccccc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CC(C)C4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CCC(C)C4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccccc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CNCC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)CCCc4ccccc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](N)C(C)C)c3)cc2N=C(N)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C35H39BN4O6.C35H39N5O4.C35H41N5O3.C33H38N6O2.C30H40N6O3.C28H35N5O2.C27H33N5O2.C26H31BN4O4.C26H32N6O2.3C2HF3O2/c1-4-15-40(16-5-2)34(42)27-17-23(3)38-31-19-26(12-11-25(31)18-27)33(41)37-21-32-29-14-13-28(20-30(29)36(44)46-32)39-35(43)45-22-24-9-7-6-8-10-24;1-3-16-40(17-4-2)34(42)27-18-25-10-11-26(19-31(25)38-32(36)20-27)33(41)37-28-14-12-24-13-15-30(29(24)21-28)39-35(43)44-22-23-8-6-5-7-9-23;1-3-17-40(18-4-2)35(43)29-20-27-14-15-28(21-32(27)39-33(36)22-29)34(42)38-30-19-26(23-37-24-30)13-16-31(41)12-8-11-25-9-6-5-7-10-25;1-3-13-39(14-4-2)33(41)26-16-24-10-11-25(18-30(24)37-31(34)19-26)32(40)36-28-17-27-22-38(15-12-29(27)35-20-28)21-23-8-6-5-7-9-23;1-5-11-36(12-6-2)30(39)23-14-21-8-9-22(15-25(21)35-27(31)16-23)29(38)34-24-13-20(17-33-18-24)7-10-26(37)28(32)19(3)4;1-4-10-33(11-5-2)28(35)22-13-19-8-9-21(15-25(19)32-26(29)16-22)27(34)31-23-14-20-7-6-18(3)12-24(20)30-17-23;1-4-8-32(9-5-2)27(34)21-12-18-6-7-19(14-24(18)31-25(28)15-21)26(33)30-22-13-20-10-17(3)11-23(20)29-16-22;1-3-11-31(12-4-2)26(33)19-13-17-9-10-18(14-22(17)30-24(28)15-19)25(32)29-16-23-20-7-5-6-8-21(20)27(34)35-23;1-3-9-32(10-4-2)26(34)19-11-17-5-6-18(13-23(17)31-24(27)14-19)25(33)30-21-12-20-15-28-8-7-22(20)29-16-21;3*3-2(4,5)1(6)7/h6-14,18-20,32,44H,4-5,15-17,21-22H2,1-3H3,(H,37,41)(H,39,43);5-12,14,18-19,21,30H,3-4,13,15-17,20,22H2,1-2H3,(H2,36,38)(H,37,41)(H,39,43);5-7,9-10,14-15,19-21,23-24H,3-4,8,11-13,16-18,22H2,1-2H3,(H2,36,39)(H,38,42);5-11,16-18,20H,3-4,12-15,19,21-22H2,1-2H3,(H2,34,37)(H,36,40);8-9,13-15,17-19,28H,5-7,10-12,16,32H2,1-4H3,(H2,31,35)(H,34,38);8-9,13-15,17-18H,4-7,10-12,16H2,1-3H3,(H2,29,32)(H,31,34);6-7,12-14,16-17H,4-5,8-11,15H2,1-3H3,(H2,28,31)(H,30,33);5-10,13-14,23,34H,3-4,11-12,15-16H2,1-2H3,(H2,28,30)(H,29,32);5-6,11-13,16,28H,3-4,7-10,14-15H2,1-2H3,(H2,27,31)(H,30,33);3*(H,6,7)/t;;;;28-;;;;;;;/m....0......./s1
InChIKeyBWYJPOAKJKFKCK-SBBHEHFXSA-N
XLogP44.25
TPSA1164.34 Ų
H-Bond Donors26
H-Bond Acceptors57
Rotatable Bonds85
Heavy Atoms372
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005089.63
LogP ≤ 544.25
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1057

Analyze 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid) with MolForge

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What is the IUPAC name of 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid) (CID 158889532) is 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid) is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NCC3OB(O)c4cc(NC(=O)OCc5ccccc5)ccc43)cc2N=C(C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NCC3OB(O)c4ccccc43)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)C(NC(=O)OCc3ccccc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CC(C)C4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CCC(C)C4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccccc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CNCC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)CCCc4ccccc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](N)C(C)C)c3)cc2N=C(N)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is BWYJPOAKJKFKCK-SBBHEHFXSA-N. The full InChI is InChI=1S/C35H39BN4O6.C35H39N5O4.C35H41N5O3.C33H38N6O2.C30H40N6O3.C28H35N5O2.C27H33N5O2.C26H31BN4O4.C26H32N6O2.3C2HF3O2/c1-4-15-40(16-5-2)34(42)27-17-23(3)38-31-19-26(12-11-25(31)18-27)33(41)37-21-32-29-14-13-28(20-30(29)36(44)46-32)39-35(43)45-22-24-9-7-6-8-10-24;1-3-16-40(17-4-2)34(42)27-18-25-10-11-26(19-31(25)38-32(36)20-27)33(41)37-28-14-12-24-13-15-30(29(24)21-28)39-35(43)44-22-23-8-6-5-7-9-23;1-3-17-40(18-4-2)35(43)29-20-27-14-15-28(21-32(27)39-33(36)22-29)34(42)38-30-19-26(23-37-24-30)13-16-31(41)12-8-11-25-9-6-5-7-10-25;1-3-13-39(14-4-2)33(41)26-16-24-10-11-25(18-30(24)37-31(34)19-26)32(40)36-28-17-27-22-38(15-12-29(27)35-20-28)21-23-8-6-5-7-9-23;1-5-11-36(12-6-2)30(39)23-14-21-8-9-22(15-25(21)35-27(31)16-23)29(38)34-24-13-20(17-33-18-24)7-10-26(37)28(32)19(3)4;1-4-10-33(11-5-2)28(35)22-13-19-8-9-21(15-25(19)32-26(29)16-22)27(34)31-23-14-20-7-6-18(3)12-24(20)30-17-23;1-4-8-32(9-5-2)27(34)21-12-18-6-7-19(14-24(18)31-25(28)15-21)26(33)30-22-13-20-10-17(3)11-23(20)29-16-22;1-3-11-31(12-4-2)26(33)19-13-17-9-10-18(14-22(17)30-24(28)15-19)25(32)29-16-23-20-7-5-6-8-21(20)27(34)35-23;1-3-9-32(10-4-2)26(34)19-11-17-5-6-18(13-23(17)31-24(27)14-19)25(33)30-21-12-20-15-28-8-7-22(20)29-16-21;3*3-2(4,5)1(6)7/h6-14,18-20,32,44H,4-5,15-17,21-22H2,1-3H3,(H,37,41)(H,39,43);5-12,14,18-19,21,30H,3-4,13,15-17,20,22H2,1-2H3,(H2,36,38)(H,37,41)(H,39,43);5-7,9-10,14-15,19-21,23-24H,3-4,8,11-13,16-18,22H2,1-2H3,(H2,36,39)(H,38,42);5-11,16-18,20H,3-4,12-15,19,21-22H2,1-2H3,(H2,34,37)(H,36,40);8-9,13-15,17-19,28H,5-7,10-12,16,32H2,1-4H3,(H2,31,35)(H,34,38);8-9,13-15,17-18H,4-7,10-12,16H2,1-3H3,(H2,29,32)(H,31,34);6-7,12-14,16-17H,4-5,8-11,15H2,1-3H3,(H2,28,31)(H,30,33);5-10,13-14,23,34H,3-4,11-12,15-16H2,1-2H3,(H2,28,30)(H,29,32);5-6,11-13,16,28H,3-4,7-10,14-15H2,1-2H3,(H2,27,31)(H,30,33);3*(H,6,7)/t;;;;28-;;;;;;;/m....0......./s1.
What are the key properties of 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid)?
2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 5089.63 g/mol, XLogP of 44.25, 85 rotatable bonds, 26 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(7-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-(3-oxo-6-phenylhexyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate;benzyl N-[3-[[[4-(dipropylcarbamoyl)-2-methyl-3H-1-benzazepine-8-carbonyl]amino]methyl]-1-hydroxy-3H-2,1-benzoxaborol-6-yl]carbamate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158889532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).