(3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine

C113H141B3ClN19O33S5 — CID 159154625

About (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine

(3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine (PubChem CID 159154625) has the molecular formula C113H141B3ClN19O33S5 and a molecular weight of 2521.69 g/mol. Its IUPAC name is (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine.

Molecular Properties

• Compound Name: (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine
• PubChem CID: 159154625
• Molecular Formula: C113H141B3ClN19O33S5
• Molecular Weight: 2521.69 g/mol
• Exact Mass: 2519.85
• IUPAC Name: (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine
• SMILES: C.C.C#CCN.C#CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.COc1c(C[C@H](CC(=O)Cn2cc(CNS(=O)(=O)c3ccc(N)cc3)nn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.COc1c(C[C@H](CC(=O)Cn2cc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.Nc1ccc(S(=O)(=O)NCc2cn(CC(=O)C[C@H]3Cc4cccc(C(=O)O)c4OB3O)nn2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1
• InChI: InChI=1S/C36H46BN5O10S.C36H48BN5O8S.C21H22BN5O7S.C9H8N2O4S.C6H4ClNO4S.C3H5N.2CH4/c1-34(2,3)50-33(44)29-10-8-9-22(32(29)49-7)15-24(37-51-31-17-23-16-30(35(23,4)5)36(31,6)52-37)18-27(43)21-41-20-25(39-40-41)19-38-53(47,48)28-13-11-26(12-14-28)42(45)46;1-34(2,3)48-33(44)29-10-8-9-22(32(29)47-7)15-24(37-49-31-17-23-16-30(35(23,4)5)36(31,6)50-37)18-27(43)21-42-20-26(40-41-42)19-39-51(45,46)28-13-11-25(38)12-14-28;23-15-4-6-18(7-5-15)35(32,33)24-10-16-11-27(26-25-16)12-17(28)9-14-8-13-2-1-3-19(21(29)30)20(13)34-22(14)31;1-2-7-10-16(14,15)9-5-3-8(4-6-9)11(12)13;7-13(11,12)6-3-1-5(2-4-6)8(9)10;1-2-3-4;;/h8-14,20,23-24,30-31,38H,15-19,21H2,1-7H3;8-14,20,23-24,30-31,39H,15-19,21,38H2,1-7H3;1-7,11,14,24,31H,8-10,12,23H2,(H,29,30);1,3-6,10H,7H2;1-4H;1H,3-4H2;2*1H4/t2*23-,24+,30-,31+,36-;14-;;;;;/m001...../s1
• InChIKey: KJSRENWMAKVYPY-JXUJOFJISA-N
• XLogP: 12.89
• TPSA: 744.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 44
• Rotatable Bonds: 42
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2521.69
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine?

The IUPAC name of (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine (CID 159154625) is (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine.

What is the SMILES notation for (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine?

The canonical SMILES for (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine is C.C.C#CCN.C#CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.COc1c(C[C@H](CC(=O)Cn2cc(CNS(=O)(=O)c3ccc(N)cc3)nn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.COc1c(C[C@H](CC(=O)Cn2cc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.Nc1ccc(S(=O)(=O)NCc2cn(CC(=O)C[C@H]3Cc4cccc(C(=O)O)c4OB3O)nn2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1.

What is the InChIKey of (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine?

The InChIKey is KJSRENWMAKVYPY-JXUJOFJISA-N. The full InChI is InChI=1S/C36H46BN5O10S.C36H48BN5O8S.C21H22BN5O7S.C9H8N2O4S.C6H4ClNO4S.C3H5N.2CH4/c1-34(2,3)50-33(44)29-10-8-9-22(32(29)49-7)15-24(37-51-31-17-23-16-30(35(23,4)5)36(31,6)52-37)18-27(43)21-41-20-25(39-40-41)19-38-53(47,48)28-13-11-26(12-14-28)42(45)46;1-34(2,3)48-33(44)29-10-8-9-22(32(29)47-7)15-24(37-49-31-17-23-16-30(35(23,4)5)36(31,6)50-37)18-27(43)21-42-20-26(40-41-42)19-39-51(45,46)28-13-11-25(38)12-14-28;23-15-4-6-18(7-5-15)35(32,33)24-10-16-11-27(26-25-16)12-17(28)9-14-8-13-2-1-3-19(21(29)30)20(13)34-22(14)31;1-2-7-10-16(14,15)9-5-3-8(4-6-9)11(12)13;7-13(11,12)6-3-1-5(2-4-6)8(9)10;1-2-3-4;;/h8-14,20,23-24,30-31,38H,15-19,21H2,1-7H3;8-14,20,23-24,30-31,39H,15-19,21,38H2,1-7H3;1-7,11,14,24,31H,8-10,12,23H2,(H,29,30);1,3-6,10H,7H2;1-4H;1H,3-4H2;2*1H4/t2*23-,24+,30-,31+,36-;14-;;;;;/m001...../s1.

What are the key properties of (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine?

(3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine has a molecular weight of 2521.69 g/mol, XLogP of 12.89, 42 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-[4-[[(4-nitrophenyl)sulfonylamino]methyl]triazol-1-yl]-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;4-nitrobenzenesulfonyl chloride;4-nitro-N-prop-2-ynylbenzenesulfonamide;prop-2-yn-1-amine is sourced from PubChem (CID 159154625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).