tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C163H160Cl10N44O15 — CID 157483378

IUPACtert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCCCN1CCCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc(C)cc3)c(Cl)[nH]2)CC1.COc1ccc(OC2CN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(C)cc4)c(Cl)[nH]3)C2)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC3c3ccncc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C34H31Cl2N9O3.C33H35Cl2N9O4.C33H30Cl2N8O4.C32H29Cl2N9O2.C31H35Cl2N9O2/c1-20-5-7-22(8-6-20)32-33(36)40-34(39-32)26(38-29(46)12-9-23-14-25(35)10-11-28(23)45-19-37-41-42-45)15-31(48)43-16-21-13-24(18-43)27-3-2-4-30(47)44(27)17-21;1-19-5-7-20(8-6-19)29-30(35)39-31(38-29)25(15-28(46)42-16-24-14-23(42)17-43(24)32(47)48-33(2,3)4)37-27(45)12-9-21-13-22(34)10-11-26(21)44-18-36-40-41-44;1-20-3-5-21(6-4-20)31-32(35)39-33(38-31)27(16-30(45)42-17-26(18-42)47-25-11-9-24(46-2)10-12-25)37-29(44)14-7-22-15-23(34)8-13-28(22)43-19-36-40-41-43;1-20-4-6-22(7-5-20)30-31(34)39-32(38-30)25(18-29(45)42-16-2-3-26(42)21-12-14-35-15-13-21)37-28(44)11-8-23-17-24(33)9-10-27(23)43-19-36-40-41-43;1-3-13-40-14-4-15-41(17-16-40)28(44)19-25(31-36-29(30(33)37-31)22-7-5-21(2)6-8-22)35-27(43)12-9-23-18-24(32)10-11-26(23)42-20-34-38-39-42/h2-12,14,19,21,24,26H,13,15-18H2,1H3,(H,38,46)(H,39,40);5-13,18,23-25H,14-17H2,1-4H3,(H,37,45)(H,38,39);3-15,19,26-27H,16-18H2,1-2H3,(H,37,44)(H,38,39);4-15,17,19,25-26H,2-3,16,18H2,1H3,(H,37,44)(H,38,39);5-12,18,20,25H,3-4,13-17,19H2,1-2H3,(H,35,43)(H,36,37)/b2*12-9+;14-7+;11-8+;12-9+/t21?,24?,26-;23-,24-,25-;27-;25-,26?;25-/m00000/s1
InChIKeyBWKMUQHBYMDJDD-JWCNKTFESA-N
MW3329.90 g/mol
LogP25.67
Rot. Bonds46

About tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 157483378) has the molecular formula C163H160Cl10N44O15 and a molecular weight of 3329.90 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID157483378
Molecular FormulaC163H160Cl10N44O15
Molecular Weight3329.90 g/mol
Exact Mass3323.00
IUPAC Nametert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCCCN1CCCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc(C)cc3)c(Cl)[nH]2)CC1.COc1ccc(OC2CN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(C)cc4)c(Cl)[nH]3)C2)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC3c3ccncc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C34H31Cl2N9O3.C33H35Cl2N9O4.C33H30Cl2N8O4.C32H29Cl2N9O2.C31H35Cl2N9O2/c1-20-5-7-22(8-6-20)32-33(36)40-34(39-32)26(38-29(46)12-9-23-14-25(35)10-11-28(23)45-19-37-41-42-45)15-31(48)43-16-21-13-24(18-43)27-3-2-4-30(47)44(27)17-21;1-19-5-7-20(8-6-19)29-30(35)39-31(38-29)25(15-28(46)42-16-24-14-23(42)17-43(24)32(47)48-33(2,3)4)37-27(45)12-9-21-13-22(34)10-11-26(21)44-18-36-40-41-44;1-20-3-5-21(6-4-20)31-32(35)39-33(38-31)27(16-30(45)42-17-26(18-42)47-25-11-9-24(46-2)10-12-25)37-29(44)14-7-22-15-23(34)8-13-28(22)43-19-36-40-41-43;1-20-4-6-22(7-5-20)30-31(34)39-32(38-30)25(18-29(45)42-16-2-3-26(42)21-12-14-35-15-13-21)37-28(44)11-8-23-17-24(33)9-10-27(23)43-19-36-40-41-43;1-3-13-40-14-4-15-41(17-16-40)28(44)19-25(31-36-29(30(33)37-31)22-7-5-21(2)6-8-22)35-27(43)12-9-23-18-24(32)10-11-26(23)42-20-34-38-39-42/h2-12,14,19,21,24,26H,13,15-18H2,1H3,(H,38,46)(H,39,40);5-13,18,23-25H,14-17H2,1-4H3,(H,37,45)(H,38,39);3-15,19,26-27H,16-18H2,1-2H3,(H,37,44)(H,38,39);4-15,17,19,25-26H,2-3,16,18H2,1H3,(H,37,44)(H,38,39);5-12,18,20,25H,3-4,13-17,19H2,1-2H3,(H,35,43)(H,36,37)/b2*12-9+;14-7+;11-8+;12-9+/t21?,24?,26-;23-,24-,25-;27-;25-,26?;25-/m00000/s1
InChIKeyBWKMUQHBYMDJDD-JWCNKTFESA-N
XLogP25.67
TPSA694.58 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds46
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003329.90
LogP ≤ 525.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 91272914

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 157483378) is tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is CCCN1CCCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc(C)cc3)c(Cl)[nH]2)CC1.COc1ccc(OC2CN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(C)cc4)c(Cl)[nH]3)C2)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC3c3ccncc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is BWKMUQHBYMDJDD-JWCNKTFESA-N. The full InChI is InChI=1S/C34H31Cl2N9O3.C33H35Cl2N9O4.C33H30Cl2N8O4.C32H29Cl2N9O2.C31H35Cl2N9O2/c1-20-5-7-22(8-6-20)32-33(36)40-34(39-32)26(38-29(46)12-9-23-14-25(35)10-11-28(23)45-19-37-41-42-45)15-31(48)43-16-21-13-24(18-43)27-3-2-4-30(47)44(27)17-21;1-19-5-7-20(8-6-19)29-30(35)39-31(38-29)25(15-28(46)42-16-24-14-23(42)17-43(24)32(47)48-33(2,3)4)37-27(45)12-9-21-13-22(34)10-11-26(21)44-18-36-40-41-44;1-20-3-5-21(6-4-20)31-32(35)39-33(38-31)27(16-30(45)42-17-26(18-42)47-25-11-9-24(46-2)10-12-25)37-29(44)14-7-22-15-23(34)8-13-28(22)43-19-36-40-41-43;1-20-4-6-22(7-5-20)30-31(34)39-32(38-30)25(18-29(45)42-16-2-3-26(42)21-12-14-35-15-13-21)37-28(44)11-8-23-17-24(33)9-10-27(23)43-19-36-40-41-43;1-3-13-40-14-4-15-41(17-16-40)28(44)19-25(31-36-29(30(33)37-31)22-7-5-21(2)6-8-22)35-27(43)12-9-23-18-24(32)10-11-26(23)42-20-34-38-39-42/h2-12,14,19,21,24,26H,13,15-18H2,1H3,(H,38,46)(H,39,40);5-13,18,23-25H,14-17H2,1-4H3,(H,37,45)(H,38,39);3-15,19,26-27H,16-18H2,1-2H3,(H,37,44)(H,38,39);4-15,17,19,25-26H,2-3,16,18H2,1H3,(H,37,44)(H,38,39);5-12,18,20,25H,3-4,13-17,19H2,1-2H3,(H,35,43)(H,36,37)/b2*12-9+;14-7+;11-8+;12-9+/t21?,24?,26-;23-,24-,25-;27-;25-,26?;25-/m00000/s1.
What are the key properties of tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 3329.90 g/mol, XLogP of 25.67, 46 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(4-propyl-1,4-diazepan-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 157483378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).