(2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C164H205F8N27O33 — CID 157462012

IUPAC(2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESCc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](CN)C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cn1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)nc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIInChI=1S/C42H52F2N6O9.2C41H51F2N7O8.C40H51F2N7O8/c1-22-8-10-26(11-9-22)17-35(52)46-31(16-27-14-28(43)18-29(44)15-27)37(53)47-36-25(4)59-42(58)34-13-23(2)20-49(34)39(55)24(3)45-38(54)32-7-5-6-12-48(32)40(56)33-19-30(51)21-50(33)41(36)57;1-22-14-33-41(57)58-25(4)35(47-36(52)30(17-27-15-28(42)19-29(43)16-27)46-34(51)18-26-11-10-23(2)44-20-26)40(56)49-13-7-9-32(49)39(55)48-12-6-5-8-31(48)37(53)45-24(3)38(54)50(33)21-22;1-22-10-11-29(44-20-22)19-34(51)46-30(17-26-15-27(42)18-28(43)16-26)36(52)47-35-25(4)58-41(57)33-14-23(2)21-50(33)38(54)24(3)45-37(53)31-8-5-6-12-48(31)39(55)32-9-7-13-49(32)40(35)56;1-21-8-10-25(11-9-21)17-33(50)45-29(16-26-14-27(41)18-28(42)15-26)35(51)46-34-24(4)57-40(56)31-13-22(2)20-49(31)37(53)23(3)44-36(52)32(19-43)47(5)38(54)30-7-6-12-48(30)39(34)55/h8-11,14-15,18,23-25,30-34,36,51H,5-7,12-13,16-17,19-21H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);10-11,15-16,19-20,22,24-25,30-33,35H,5-9,12-14,17-18,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);10-11,15-16,18,20,23-25,30-33,35H,5-9,12-14,17,19,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);8-11,14-15,18,22-24,29-32,34H,6-7,12-13,16-17,19-20,43H2,1-5H3,(H,44,52)(H,45,50)(H,46,51)/t23-,24+,25+,30-,31+,32+,33+,34+,36+;22-,24+,25+,30+,31+,32+,33+,35+;23-,24+,25+,30+,31+,32+,33+,35+;22-,23+,24+,29+,30+,31+,32+,34+/m1111/s1
InChIKeyBUANUTRKLKSGLE-JLNYAWSJSA-N
MW3234.58 g/mol
LogP4.51
Rot. Bonds29

About (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 157462012) has the molecular formula C164H205F8N27O33 and a molecular weight of 3234.58 g/mol. Its IUPAC name is (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
PubChem CID157462012
Molecular FormulaC164H205F8N27O33
Molecular Weight3234.58 g/mol
Exact Mass3232.51
IUPAC Name(2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESCc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](CN)C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cn1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)nc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIInChI=1S/C42H52F2N6O9.2C41H51F2N7O8.C40H51F2N7O8/c1-22-8-10-26(11-9-22)17-35(52)46-31(16-27-14-28(43)18-29(44)15-27)37(53)47-36-25(4)59-42(58)34-13-23(2)20-49(34)39(55)24(3)45-38(54)32-7-5-6-12-48(32)40(56)33-19-30(51)21-50(33)41(36)57;1-22-14-33-41(57)58-25(4)35(47-36(52)30(17-27-15-28(42)19-29(43)16-27)46-34(51)18-26-11-10-23(2)44-20-26)40(56)49-13-7-9-32(49)39(55)48-12-6-5-8-31(48)37(53)45-24(3)38(54)50(33)21-22;1-22-10-11-29(44-20-22)19-34(51)46-30(17-26-15-27(42)18-28(43)16-26)36(52)47-35-25(4)58-41(57)33-14-23(2)21-50(33)38(54)24(3)45-37(53)31-8-5-6-12-48(31)39(55)32-9-7-13-49(32)40(35)56;1-21-8-10-25(11-9-21)17-33(50)45-29(16-26-14-27(41)18-28(42)15-26)35(51)46-34-24(4)57-40(56)31-13-22(2)20-49(31)37(53)23(3)44-36(52)32(19-43)47(5)38(54)30-7-6-12-48(30)39(34)55/h8-11,14-15,18,23-25,30-34,36,51H,5-7,12-13,16-17,19-21H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);10-11,15-16,19-20,22,24-25,30-33,35H,5-9,12-14,17-18,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);10-11,15-16,18,20,23-25,30-33,35H,5-9,12-14,17,19,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);8-11,14-15,18,22-24,29-32,34H,6-7,12-13,16-17,19-20,43H2,1-5H3,(H,44,52)(H,45,50)(H,46,51)/t23-,24+,25+,30-,31+,32+,33+,34+,36+;22-,24+,25+,30+,31+,32+,33+,35+;23-,24+,25+,30+,31+,32+,33+,35+;22-,23+,24+,29+,30+,31+,32+,34+/m1111/s1
InChIKeyBUANUTRKLKSGLE-JLNYAWSJSA-N
XLogP4.51
TPSA770.15 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds29
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003234.58
LogP ≤ 54.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Analyze (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide with MolForge

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Related Compounds

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CID 159810385
(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]propanamide
CID 160004241
CID 160520950
CID 160520950
CID 161798181
CID 161798181
4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone
CID 167653726
(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid
CID 171621918
(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[[(4S)-5-[2-[2-[2-[3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid
CID 176034435
CID 157085078
CID 157085078
CID 157158691
CID 157158691
CID 157248397
CID 157248397
CID 157248403
CID 157248403
(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide
CID 157330931

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The IUPAC name of (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 157462012) is (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The canonical SMILES for (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](CN)C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cn1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)nc1.Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.
What is the InChIKey of (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The InChIKey is BUANUTRKLKSGLE-JLNYAWSJSA-N. The full InChI is InChI=1S/C42H52F2N6O9.2C41H51F2N7O8.C40H51F2N7O8/c1-22-8-10-26(11-9-22)17-35(52)46-31(16-27-14-28(43)18-29(44)15-27)37(53)47-36-25(4)59-42(58)34-13-23(2)20-49(34)39(55)24(3)45-38(54)32-7-5-6-12-48(32)40(56)33-19-30(51)21-50(33)41(36)57;1-22-14-33-41(57)58-25(4)35(47-36(52)30(17-27-15-28(42)19-29(43)16-27)46-34(51)18-26-11-10-23(2)44-20-26)40(56)49-13-7-9-32(49)39(55)48-12-6-5-8-31(48)37(53)45-24(3)38(54)50(33)21-22;1-22-10-11-29(44-20-22)19-34(51)46-30(17-26-15-27(42)18-28(43)16-26)36(52)47-35-25(4)58-41(57)33-14-23(2)21-50(33)38(54)24(3)45-37(53)31-8-5-6-12-48(31)39(55)32-9-7-13-49(32)40(35)56;1-21-8-10-25(11-9-21)17-33(50)45-29(16-26-14-27(41)18-28(42)15-26)35(51)46-34-24(4)57-40(56)31-13-22(2)20-49(31)37(53)23(3)44-36(52)32(19-43)47(5)38(54)30-7-6-12-48(30)39(34)55/h8-11,14-15,18,23-25,30-34,36,51H,5-7,12-13,16-17,19-21H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);10-11,15-16,19-20,22,24-25,30-33,35H,5-9,12-14,17-18,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);10-11,15-16,18,20,23-25,30-33,35H,5-9,12-14,17,19,21H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);8-11,14-15,18,22-24,29-32,34H,6-7,12-13,16-17,19-20,43H2,1-5H3,(H,44,52)(H,45,50)(H,46,51)/t23-,24+,25+,30-,31+,32+,33+,34+,36+;22-,24+,25+,30+,31+,32+,33+,35+;23-,24+,25+,30+,31+,32+,33+,35+;22-,23+,24+,29+,30+,31+,32+,34+/m1111/s1.
What are the key properties of (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
(2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 3234.58 g/mol, XLogP of 4.51, 29 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-methyl-2-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 157462012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).