(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane

C74H86B3Cl3N6O19S2 — CID 172918947

About (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane

(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane (PubChem CID 172918947) has the molecular formula C74H86B3Cl3N6O19S2 and a molecular weight of 1566.45 g/mol. Its IUPAC name is (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane.

Molecular Properties

• Compound Name: (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane
• PubChem CID: 172918947
• Molecular Formula: C74H86B3Cl3N6O19S2
• Molecular Weight: 1566.45 g/mol
• Exact Mass: 1564.47
• IUPAC Name: (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane
• SMILES: COc1c(C[C@H](CC(=O)/C(=N\OCc2ccccc2)c2csc(NC(=O)OC(C)(C)C)n2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(/C=C/C(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C.ClB(Cl)Cl.Nc1nc(/C(=N/OCc2ccccc2)C(=O)C[C@H]2Cc3ccc(/C=C/C(=O)O)c(C(=O)O)c3OB2O)cs1
• InChI: InChI=1S/C49H64BN3O11S.C25H22BN3O8S.BCl3/c1-45(2,3)60-38(55)22-21-30-19-20-31(41(58-13)39(30)42(56)61-46(4,5)6)23-33(50-63-37-25-32-24-36(48(32,10)11)49(37,12)64-50)26-35(54)40(53-59-27-29-17-15-14-16-18-29)34-28-65-43(51-34)52-44(57)62-47(7,8)9;27-25-28-18(13-38-25)22(29-36-12-14-4-2-1-3-5-14)19(30)11-17-10-16-7-6-15(8-9-20(31)32)21(24(33)34)23(16)37-26(17)35;2-1(3)4/h14-22,28,32-33,36-37H,23-27H2,1-13H3,(H,51,52,57);1-9,13,17,35H,10-12H2,(H2,27,28)(H,31,32)(H,33,34);/b22-21+,53-40-;9-8+,29-22-;/t32-,33+,36-,37?,49-;17-;/m01./s1
• InChIKey: ZMKLYWRSRSKTIQ-MIRDOCNDSA-N
• XLogP: 14.61
• TPSA: 351.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.45
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane?

The IUPAC name of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane (CID 172918947) is (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane.

What is the SMILES notation for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane?

The canonical SMILES for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane is COc1c(C[C@H](CC(=O)/C(=N\OCc2ccccc2)c2csc(NC(=O)OC(C)(C)C)n2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(/C=C/C(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C.ClB(Cl)Cl.Nc1nc(/C(=N/OCc2ccccc2)C(=O)C[C@H]2Cc3ccc(/C=C/C(=O)O)c(C(=O)O)c3OB2O)cs1.

What is the InChIKey of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane?

The InChIKey is ZMKLYWRSRSKTIQ-MIRDOCNDSA-N. The full InChI is InChI=1S/C49H64BN3O11S.C25H22BN3O8S.BCl3/c1-45(2,3)60-38(55)22-21-30-19-20-31(41(58-13)39(30)42(56)61-46(4,5)6)23-33(50-63-37-25-32-24-36(48(32,10)11)49(37,12)64-50)26-35(54)40(53-59-27-29-17-15-14-16-18-29)34-28-65-43(51-34)52-44(57)62-47(7,8)9;27-25-28-18(13-38-25)22(29-36-12-14-4-2-1-3-5-14)19(30)11-17-10-16-7-6-15(8-9-20(31)32)21(24(33)34)23(16)37-26(17)35;2-1(3)4/h14-22,28,32-33,36-37H,23-27H2,1-13H3,(H,51,52,57);1-9,13,17,35H,10-12H2,(H2,27,28)(H,31,32)(H,33,34);/b22-21+,53-40-;9-8+,29-22-;/t32-,33+,36-,37?,49-;17-;/m01./s1.

What are the key properties of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane?

(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane has a molecular weight of 1566.45 g/mol, XLogP of 14.61, 25 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-phenylmethoxyiminopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate;trichloroborane is sourced from PubChem (CID 172918947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).