(1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C139H164Cl2F3N29O24S — CID 160592247

IUPAC(1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccc(Cl)c(Cl)c4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cccc(-c5ccc(C#N)cc5)c4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cccc(-c5ccc(CC(F)(F)F)cc5)c4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cccc(-c5cccs5)c4)n3)CN2C1=O
InChIInChI=1S/C38H44F3N7O6.C37H42N8O6.C34H41N7O6S.C30H37Cl2N7O6/c1-36(2,3)54-35(53)42-29-13-8-6-4-5-7-12-27-21-37(27,34(51)52)43-32(49)30-19-28(22-47(30)33(29)50)48-45-31(44-46-48)26-11-9-10-25(18-26)24-16-14-23(15-17-24)20-38(39,40)41;1-36(2,3)51-35(50)39-29-13-8-6-4-5-7-12-27-20-37(27,34(48)49)40-32(46)30-19-28(22-44(30)33(29)47)45-42-31(41-43-45)26-11-9-10-25(18-26)24-16-14-23(21-38)15-17-24;1-33(2,3)47-32(46)35-25-14-8-6-4-5-7-13-23-19-34(23,31(44)45)36-29(42)26-18-24(20-40(26)30(25)43)41-38-28(37-39-41)22-12-9-11-21(17-22)27-15-10-16-48-27;1-29(2,3)45-28(44)33-22-10-8-6-4-5-7-9-18-15-30(18,27(42)43)34-25(40)23-14-19(16-38(23)26(22)41)39-36-24(35-37-39)17-11-12-20(31)21(32)13-17/h7,9-12,14-18,27-30H,4-6,8,13,19-22H2,1-3H3,(H,42,53)(H,43,49)(H,51,52);7,9-12,14-18,27-30H,4-6,8,13,19-20,22H2,1-3H3,(H,39,50)(H,40,46)(H,48,49);7,9-13,15-17,23-26H,4-6,8,14,18-20H2,1-3H3,(H,35,46)(H,36,42)(H,44,45);7,9,11-13,18-19,22-23H,4-6,8,10,14-16H2,1-3H3,(H,33,44)(H,34,40)(H,42,43)/b2*12-7-;13-7-;9-7-/t2*27-,28+,29-,30+,37+;23-,24+,25-,26+,34+;18-,19+,22-,23+,30+/m1111/s1
InChIKeyRDEKWDYQLGCLTN-KQNHTQRXSA-N
MW2784.99 g/mol
LogP18.77
Rot. Bonds20

About (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 160592247) has the molecular formula C139H164Cl2F3N29O24S and a molecular weight of 2784.99 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID160592247
Molecular FormulaC139H164Cl2F3N29O24S
Molecular Weight2784.99 g/mol
Exact Mass2782.16
IUPAC Name(1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccc(Cl)c(Cl)c4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cccc(-c5ccc(C#N)cc5)c4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cccc(-c5ccc(CC(F)(F)F)cc5)c4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cccc(-c5cccs5)c4)n3)CN2C1=O
InChIInChI=1S/C38H44F3N7O6.C37H42N8O6.C34H41N7O6S.C30H37Cl2N7O6/c1-36(2,3)54-35(53)42-29-13-8-6-4-5-7-12-27-21-37(27,34(51)52)43-32(49)30-19-28(22-47(30)33(29)50)48-45-31(44-46-48)26-11-9-10-25(18-26)24-16-14-23(15-17-24)20-38(39,40)41;1-36(2,3)51-35(50)39-29-13-8-6-4-5-7-12-27-20-37(27,34(48)49)40-32(46)30-19-28(22-44(30)33(29)47)45-42-31(41-43-45)26-11-9-10-25(18-26)24-16-14-23(21-38)15-17-24;1-33(2,3)47-32(46)35-25-14-8-6-4-5-7-13-23-19-34(23,31(44)45)36-29(42)26-18-24(20-40(26)30(25)43)41-38-28(37-39-41)22-12-9-11-21(17-22)27-15-10-16-48-27;1-29(2,3)45-28(44)33-22-10-8-6-4-5-7-9-18-15-30(18,27(42)43)34-25(40)23-14-19(16-38(23)26(22)41)39-36-24(35-37-39)17-11-12-20(31)21(32)13-17/h7,9-12,14-18,27-30H,4-6,8,13,19-22H2,1-3H3,(H,42,53)(H,43,49)(H,51,52);7,9-12,14-18,27-30H,4-6,8,13,19-20,22H2,1-3H3,(H,39,50)(H,40,46)(H,48,49);7,9-13,15-17,23-26H,4-6,8,14,18-20H2,1-3H3,(H,35,46)(H,36,42)(H,44,45);7,9,11-13,18-19,22-23H,4-6,8,10,14-16H2,1-3H3,(H,33,44)(H,34,40)(H,42,43)/b2*12-7-;13-7-;9-7-/t2*27-,28+,29-,30+,37+;23-,24+,25-,26+,34+;18-,19+,22-,23+,30+/m1111/s1
InChIKeyRDEKWDYQLGCLTN-KQNHTQRXSA-N
XLogP18.77
TPSA698.35 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds20
Heavy Atoms198
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002784.99
LogP ≤ 518.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 160592247) is (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccc(Cl)c(Cl)c4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cccc(-c5ccc(C#N)cc5)c4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cccc(-c5ccc(CC(F)(F)F)cc5)c4)n3)CN2C1=O.CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4cccc(-c5cccs5)c4)n3)CN2C1=O.
What is the InChIKey of (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is RDEKWDYQLGCLTN-KQNHTQRXSA-N. The full InChI is InChI=1S/C38H44F3N7O6.C37H42N8O6.C34H41N7O6S.C30H37Cl2N7O6/c1-36(2,3)54-35(53)42-29-13-8-6-4-5-7-12-27-21-37(27,34(51)52)43-32(49)30-19-28(22-47(30)33(29)50)48-45-31(44-46-48)26-11-9-10-25(18-26)24-16-14-23(15-17-24)20-38(39,40)41;1-36(2,3)51-35(50)39-29-13-8-6-4-5-7-12-27-20-37(27,34(48)49)40-32(46)30-19-28(22-44(30)33(29)47)45-42-31(41-43-45)26-11-9-10-25(18-26)24-16-14-23(21-38)15-17-24;1-33(2,3)47-32(46)35-25-14-8-6-4-5-7-13-23-19-34(23,31(44)45)36-29(42)26-18-24(20-40(26)30(25)43)41-38-28(37-39-41)22-12-9-11-21(17-22)27-15-10-16-48-27;1-29(2,3)45-28(44)33-22-10-8-6-4-5-7-9-18-15-30(18,27(42)43)34-25(40)23-14-19(16-38(23)26(22)41)39-36-24(35-37-39)17-11-12-20(31)21(32)13-17/h7,9-12,14-18,27-30H,4-6,8,13,19-22H2,1-3H3,(H,42,53)(H,43,49)(H,51,52);7,9-12,14-18,27-30H,4-6,8,13,19-20,22H2,1-3H3,(H,39,50)(H,40,46)(H,48,49);7,9-13,15-17,23-26H,4-6,8,14,18-20H2,1-3H3,(H,35,46)(H,36,42)(H,44,45);7,9,11-13,18-19,22-23H,4-6,8,10,14-16H2,1-3H3,(H,33,44)(H,34,40)(H,42,43)/b2*12-7-;13-7-;9-7-/t2*27-,28+,29-,30+,37+;23-,24+,25-,26+,34+;18-,19+,22-,23+,30+/m1111/s1.
What are the key properties of (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 2784.99 g/mol, XLogP of 18.77, 20 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,7Z,14R,18S)-18-[5-[3-(4-cyanophenyl)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(3-thiophen-2-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-[3-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 160592247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).