N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate

C76H86B3ClFN15O20S3 — CID 165010054

About N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate

N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate (PubChem CID 165010054) has the molecular formula C76H86B3ClFN15O20S3 and a molecular weight of 1712.70 g/mol. Its IUPAC name is N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate.

Molecular Properties

• Compound Name: N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate
• PubChem CID: 165010054
• Molecular Formula: C76H86B3ClFN15O20S3
• Molecular Weight: 1712.70 g/mol
• Exact Mass: 1711.53
• IUPAC Name: N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate
• SMILES: CCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2csc(CC(=O)OCc3ccccc3)n2)C(=O)C1=O.Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1nc(N)sc1Cl)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCN)C(=O)C1=O)c1csc(N)n1)C2
• InChI: InChI=1S/C32H35BN4O8S.C22H24BClFN5O6S.C22H27BN6O6S/c1-3-12-36-13-14-37(31(41)30(36)40)32(42)35-28(25(38)16-23-15-22-11-7-8-20(2)29(22)45-33(23)43)24-19-46-26(34-24)17-27(39)44-18-21-9-5-4-6-10-21;1-11-3-2-4-12-9-13(23(35)36-17(11)12)10-14(31)15(16-18(24)37-21(26)27-16)28-22(34)30-8-7-29(6-5-25)19(32)20(30)33;1-12-3-2-4-13-9-14(23(34)35-18(12)13)10-16(30)17(15-11-36-21(25)26-15)27-22(33)29-8-7-28(6-5-24)19(31)20(29)32/h4-11,19,23,28,43H,3,12-18H2,1-2H3,(H,35,42);2-4,13,15,35H,5-10H2,1H3,(H2,26,27)(H,28,34);2-4,11,14,17,34H,5-10,24H2,1H3,(H2,25,26)(H,27,33)/t23-,28?;13-,15?;14-,17?/m111/s1
• InChIKey: JOGLUPGTTZTSLR-HBRVZGEQSA-N
• XLogP: 4.40
• TPSA: 491.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

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 N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate?

The IUPAC name of N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate (CID 165010054) is N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate.

What is the SMILES notation for N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate?

The canonical SMILES for N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate is CCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2csc(CC(=O)OCc3ccccc3)n2)C(=O)C1=O.Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1nc(N)sc1Cl)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCN)C(=O)C1=O)c1csc(N)n1)C2.

What is the InChIKey of N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate?

The InChIKey is JOGLUPGTTZTSLR-HBRVZGEQSA-N. The full InChI is InChI=1S/C32H35BN4O8S.C22H24BClFN5O6S.C22H27BN6O6S/c1-3-12-36-13-14-37(31(41)30(36)40)32(42)35-28(25(38)16-23-15-22-11-7-8-20(2)29(22)45-33(23)43)24-19-46-26(34-24)17-27(39)44-18-21-9-5-4-6-10-21;1-11-3-2-4-12-9-13(23(35)36-17(11)12)10-14(31)15(16-18(24)37-21(26)27-16)28-22(34)30-8-7-29(6-5-25)19(32)20(30)33;1-12-3-2-4-13-9-14(23(34)35-18(12)13)10-16(30)17(15-11-36-21(25)26-15)27-22(33)29-8-7-28(6-5-24)19(31)20(29)32/h4-11,19,23,28,43H,3,12-18H2,1-2H3,(H,35,42);2-4,13,15,35H,5-10H2,1H3,(H2,26,27)(H,28,34);2-4,11,14,17,34H,5-10,24H2,1H3,(H2,25,26)(H,27,33)/t23-,28?;13-,15?;14-,17?/m111/s1.

What are the key properties of N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate?

N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate has a molecular weight of 1712.70 g/mol, XLogP of 4.40, 25 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carboxamide;4-(2-aminoethyl)-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]-2,3-dioxopiperazine-1-carboxamide;benzyl 2-[4-[1-[(2,3-dioxo-4-propylpiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 165010054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).