(E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid

C182H188Cl2N26O17 — CID 157317269

IUPAC(E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccnc(Cl)c6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cnc(Cl)c(C)c6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncccn6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.COc1cc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)ccn1.COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)cn1
InChIInChI=1S/C37H38ClN5O3.2C37H39N5O4.C36H36ClN5O3.C35H36N6O3/c1-21-17-26(20-39-33(21)38)32-31(24-8-5-6-9-24)27-12-11-25(19-29(27)42(32)3)34(44)41-37(14-7-15-37)36-40-28-13-10-23(16-22(2)35(45)46)18-30(28)43(36)4;1-22(35(44)45)18-23-10-14-28-30(19-23)42(3)36(39-28)37(16-7-17-37)40-34(43)25-11-13-27-29(20-25)41(2)33(32(27)24-8-5-6-9-24)26-12-15-31(46-4)38-21-26;1-22(35(44)45)18-23-10-13-28-30(19-23)42(3)36(39-28)37(15-7-16-37)40-34(43)26-11-12-27-29(20-26)41(2)33(32(27)24-8-5-6-9-24)25-14-17-38-31(21-25)46-4;1-21(34(44)45)17-22-9-12-27-29(18-22)42(3)35(39-27)36(14-6-15-36)40-33(43)25-10-11-26-28(19-25)41(2)32(24-13-16-38-30(37)20-24)31(26)23-7-4-5-8-23;1-21(33(43)44)18-22-10-13-26-28(19-22)41(3)34(38-26)35(14-6-15-35)39-32(42)24-11-12-25-27(20-24)40(2)30(31-36-16-7-17-37-31)29(25)23-8-4-5-9-23/h10-13,16-20,24H,5-9,14-15H2,1-4H3,(H,41,44)(H,45,46);10-15,18-21,24H,5-9,16-17H2,1-4H3,(H,40,43)(H,44,45);10-14,17-21,24H,5-9,15-16H2,1-4H3,(H,40,43)(H,44,45);9-13,16-20,23H,4-8,14-15H2,1-3H3,(H,40,43)(H,44,45);7,10-13,16-20,23H,4-6,8-9,14-15H2,1-3H3,(H,39,42)(H,43,44)/b22-16+;2*22-18+;21-17+;21-18+
InChIKeyBDTDYLSPGRCRTN-UFDOCDRDSA-N
MW3082.58 g/mol
LogP36.44
Rot. Bonds37

About (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid

(E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid (PubChem CID 157317269) has the molecular formula C182H188Cl2N26O17 and a molecular weight of 3082.58 g/mol. Its IUPAC name is (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
PubChem CID157317269
Molecular FormulaC182H188Cl2N26O17
Molecular Weight3082.58 g/mol
Exact Mass3079.40
IUPAC Name(E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccnc(Cl)c6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cnc(Cl)c(C)c6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncccn6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.COc1cc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)ccn1.COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)cn1
InChIInChI=1S/C37H38ClN5O3.2C37H39N5O4.C36H36ClN5O3.C35H36N6O3/c1-21-17-26(20-39-33(21)38)32-31(24-8-5-6-9-24)27-12-11-25(19-29(27)42(32)3)34(44)41-37(14-7-15-37)36-40-28-13-10-23(16-22(2)35(45)46)18-30(28)43(36)4;1-22(35(44)45)18-23-10-14-28-30(19-23)42(3)36(39-28)37(16-7-17-37)40-34(43)25-11-13-27-29(20-25)41(2)33(32(27)24-8-5-6-9-24)26-12-15-31(46-4)38-21-26;1-22(35(44)45)18-23-10-13-28-30(19-23)42(3)36(39-28)37(15-7-16-37)40-34(43)26-11-12-27-29(20-26)41(2)33(32(27)24-8-5-6-9-24)25-14-17-38-31(21-25)46-4;1-21(34(44)45)17-22-9-12-27-29(18-22)42(3)35(39-27)36(14-6-15-36)40-33(43)25-10-11-26-28(19-25)41(2)32(24-13-16-38-30(37)20-24)31(26)23-7-4-5-8-23;1-21(33(43)44)18-22-10-13-26-28(19-22)41(3)34(38-26)35(14-6-15-35)39-32(42)24-11-12-25-27(20-24)40(2)30(31-36-16-7-17-37-31)29(25)23-8-4-5-9-23/h10-13,16-20,24H,5-9,14-15H2,1-4H3,(H,41,44)(H,45,46);10-15,18-21,24H,5-9,16-17H2,1-4H3,(H,40,43)(H,44,45);10-14,17-21,24H,5-9,15-16H2,1-4H3,(H,40,43)(H,44,45);9-13,16-20,23H,4-8,14-15H2,1-3H3,(H,40,43)(H,44,45);7,10-13,16-20,23H,4-6,8-9,14-15H2,1-3H3,(H,39,42)(H,43,44)/b22-16+;2*22-18+;21-17+;21-18+
InChIKeyBDTDYLSPGRCRTN-UFDOCDRDSA-N
XLogP36.44
TPSA541.55 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds37
Heavy Atoms227
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003082.58
LogP ≤ 536.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid (CID 157317269) is (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccnc(Cl)c6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cnc(Cl)c(C)c6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncccn6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.COc1cc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)ccn1.COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)cn1.
What is the InChIKey of (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The InChIKey is BDTDYLSPGRCRTN-UFDOCDRDSA-N. The full InChI is InChI=1S/C37H38ClN5O3.2C37H39N5O4.C36H36ClN5O3.C35H36N6O3/c1-21-17-26(20-39-33(21)38)32-31(24-8-5-6-9-24)27-12-11-25(19-29(27)42(32)3)34(44)41-37(14-7-15-37)36-40-28-13-10-23(16-22(2)35(45)46)18-30(28)43(36)4;1-22(35(44)45)18-23-10-14-28-30(19-23)42(3)36(39-28)37(16-7-17-37)40-34(43)25-11-13-27-29(20-25)41(2)33(32(27)24-8-5-6-9-24)26-12-15-31(46-4)38-21-26;1-22(35(44)45)18-23-10-13-28-30(19-23)42(3)36(39-28)37(15-7-16-37)40-34(43)26-11-12-27-29(20-26)41(2)33(32(27)24-8-5-6-9-24)25-14-17-38-31(21-25)46-4;1-21(34(44)45)17-22-9-12-27-29(18-22)42(3)35(39-27)36(14-6-15-36)40-33(43)25-10-11-26-28(19-25)41(2)32(24-13-16-38-30(37)20-24)31(26)23-7-4-5-8-23;1-21(33(43)44)18-22-10-13-26-28(19-22)41(3)34(38-26)35(14-6-15-35)39-32(42)24-11-12-25-27(20-24)40(2)30(31-36-16-7-17-37-31)29(25)23-8-4-5-9-23/h10-13,16-20,24H,5-9,14-15H2,1-4H3,(H,41,44)(H,45,46);10-15,18-21,24H,5-9,16-17H2,1-4H3,(H,40,43)(H,44,45);10-14,17-21,24H,5-9,15-16H2,1-4H3,(H,40,43)(H,44,45);9-13,16-20,23H,4-8,14-15H2,1-3H3,(H,40,43)(H,44,45);7,10-13,16-20,23H,4-6,8-9,14-15H2,1-3H3,(H,39,42)(H,43,44)/b22-16+;2*22-18+;21-17+;21-18+.
What are the key properties of (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
(E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid has a molecular weight of 3082.58 g/mol, XLogP of 36.44, 37 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 157317269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).