(1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide

C97H115B5N18O24S4 — CID 160759140

About (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide

(1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 160759140) has the molecular formula C97H115B5N18O24S4 and a molecular weight of 2099.42 g/mol. Its IUPAC name is (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide
• PubChem CID: 160759140
• Molecular Formula: C97H115B5N18O24S4
• Molecular Weight: 2099.42 g/mol
• Exact Mass: 2098.77
• IUPAC Name: (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide
• SMILES: CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2csc(N)n2)C(=O)C1=O.CCN1CCN(C(=O)N[C@@H](C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccccc2)C(=O)C1=O.Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N(C)C)c1csc(N)n1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NCC(=O)O)c1csc(N)n1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)[C@@H](N)c1csc(N)n1)C2
• InChI: InChI=1S/C25H28BN3O6.C22H26BN5O6S.C18H23BN4O4S.C17H20BN3O5S.C15H18BN3O3S/c1-3-28-12-13-29(24(32)23(28)31)25(33)27-21(17-9-5-4-6-10-17)20(30)15-19-14-18-11-7-8-16(2)22(18)35-26(19)34;1-3-27-7-8-28(20(31)19(27)30)22(32)26-17(15-11-35-21(24)25-15)16(29)10-14-9-13-6-4-5-12(2)18(13)34-23(14)33;1-10-5-4-6-11-7-12(19(26)27-16(10)11)8-14(24)15(22-18(25)23(2)3)13-9-28-17(20)21-13;1-9-3-2-4-10-5-11(18(25)26-16(9)10)6-13(22)15(20-7-14(23)24)12-8-27-17(19)21-12;1-8-3-2-4-9-5-10(16(21)22-14(8)9)6-12(20)13(17)11-7-23-15(18)19-11/h4-11,19,21,34H,3,12-15H2,1-2H3,(H,27,33);4-6,11,14,17,33H,3,7-10H2,1-2H3,(H2,24,25)(H,26,32);4-6,9,12,15,26H,7-8H2,1-3H3,(H2,20,21)(H,22,25);2-4,8,11,15,20,25H,5-7H2,1H3,(H2,19,21)(H,23,24);2-4,7,10,13,21H,5-6,17H2,1H3,(H2,18,19)/t19-,21-;14-,17?;12-,15?;11-,15?;10-,13+/m11111/s1
• InChIKey: RXVBPOZBZPJHAI-QNUJTGLPSA-N
• XLogP: 7.27
• TPSA: 635.42 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2099.42
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide?

The IUPAC name of (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide (CID 160759140) is (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide.

What is the SMILES notation for (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide?

The canonical SMILES for (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2csc(N)n2)C(=O)C1=O.CCN1CCN(C(=O)N[C@@H](C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccccc2)C(=O)C1=O.Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N(C)C)c1csc(N)n1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NCC(=O)O)c1csc(N)n1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)[C@@H](N)c1csc(N)n1)C2.

What is the InChIKey of (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is RXVBPOZBZPJHAI-QNUJTGLPSA-N. The full InChI is InChI=1S/C25H28BN3O6.C22H26BN5O6S.C18H23BN4O4S.C17H20BN3O5S.C15H18BN3O3S/c1-3-28-12-13-29(24(32)23(28)31)25(33)27-21(17-9-5-4-6-10-17)20(30)15-19-14-18-11-7-8-16(2)22(18)35-26(19)34;1-3-27-7-8-28(20(31)19(27)30)22(32)26-17(15-11-35-21(24)25-15)16(29)10-14-9-13-6-4-5-12(2)18(13)34-23(14)33;1-10-5-4-6-11-7-12(19(26)27-16(10)11)8-14(24)15(22-18(25)23(2)3)13-9-28-17(20)21-13;1-9-3-2-4-10-5-11(18(25)26-16(9)10)6-13(22)15(20-7-14(23)24)12-8-27-17(19)21-12;1-8-3-2-4-9-5-10(16(21)22-14(8)9)6-12(20)13(17)11-7-23-15(18)19-11/h4-11,19,21,34H,3,12-15H2,1-2H3,(H,27,33);4-6,11,14,17,33H,3,7-10H2,1-2H3,(H2,24,25)(H,26,32);4-6,9,12,15,26H,7-8H2,1-3H3,(H2,20,21)(H,22,25);2-4,8,11,15,20,25H,5-7H2,1H3,(H2,19,21)(H,23,24);2-4,7,10,13,21H,5-6,17H2,1H3,(H2,18,19)/t19-,21-;14-,17?;12-,15?;11-,15?;10-,13+/m11111/s1.

What are the key properties of (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide?

(1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 2099.42 g/mol, XLogP of 7.27, 28 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-amino-1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;2-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]amino]acetic acid;3-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,1-dimethylurea;N-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide;4-ethyl-N-[(1R)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-phenylpropyl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 160759140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).