N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide

C142H148B7N19O28 — CID 161417382

IUPACN-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)Cc1cnc3c(c1)CCCN3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1c[nH]c3ncccc13)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc(CN)c(CN)c1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CN(C)C3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CN(CCN)C3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CN(Cc1cccnc1)C3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CNC3)C2
InChIInChI=1S/C25H24BN3O4.C21H24BN3O4.C20H22BN3O4.C20H21BN2O4.C19H22BN3O4.C19H19BN2O4.C18H16BN3O4/c1-16(30)22-6-2-5-18-11-23(26(32)33-24(18)22)28-25(31)19-7-8-20-14-29(15-21(20)10-19)13-17-4-3-9-27-12-17;1-13(26)18-4-2-3-14-10-19(22(28)29-20(14)18)24-21(27)15-5-6-16-11-25(8-7-23)12-17(16)9-15;1-12(25)16-6-2-4-14-10-17(21(27)28-19(14)16)24-18(26)9-13-8-15-5-3-7-22-20(15)23-11-13;1-12(24)17-5-3-4-13-9-18(21(26)27-19(13)17)22-20(25)14-6-7-15-10-23(2)11-16(15)8-14;1-11(24)16-4-2-3-12-8-17(20(26)27-18(12)16)23-19(25)13-5-6-14(9-21)15(7-13)10-22;1-11(23)16-4-2-3-12-8-17(20(25)26-18(12)16)22-19(24)13-5-6-14-9-21-10-15(14)7-13;1-10(23)12-5-2-4-11-8-15(19(25)26-16(11)12)22-18(24)14-9-21-17-13(14)6-3-7-20-17/h2-10,12,23,32H,11,13-15H2,1H3,(H,28,31);2-6,9,19,28H,7-8,10-12,23H2,1H3,(H,24,27);2,4,6,8,11,17,27H,3,5,7,9-10H2,1H3,(H,22,23)(H,24,26);3-8,18,26H,9-11H2,1-2H3,(H,22,25);2-7,17,26H,8-10,21-22H2,1H3,(H,23,25);2-7,17,21,25H,8-10H2,1H3,(H,22,24);2-7,9,15,25H,8H2,1H3,(H,20,21)(H,22,24)/t23-;19-;17-;18-;2*17-;15-/m0000000/s1
InChIKeyVWGMUWZPNGHGQF-HHNQIIBPSA-N
MW2644.53 g/mol
LogP9.71
Rot. Bonds28

About N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide

N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide (PubChem CID 161417382) has the molecular formula C142H148B7N19O28 and a molecular weight of 2644.53 g/mol. Its IUPAC name is N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide
PubChem CID161417382
Molecular FormulaC142H148B7N19O28
Molecular Weight2644.53 g/mol
Exact Mass2644.14
IUPAC NameN-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)Cc1cnc3c(c1)CCCN3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1c[nH]c3ncccc13)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc(CN)c(CN)c1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CN(C)C3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CN(CCN)C3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CN(Cc1cccnc1)C3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CNC3)C2
InChIInChI=1S/C25H24BN3O4.C21H24BN3O4.C20H22BN3O4.C20H21BN2O4.C19H22BN3O4.C19H19BN2O4.C18H16BN3O4/c1-16(30)22-6-2-5-18-11-23(26(32)33-24(18)22)28-25(31)19-7-8-20-14-29(15-21(20)10-19)13-17-4-3-9-27-12-17;1-13(26)18-4-2-3-14-10-19(22(28)29-20(14)18)24-21(27)15-5-6-16-11-25(8-7-23)12-17(16)9-15;1-12(25)16-6-2-4-14-10-17(21(27)28-19(14)16)24-18(26)9-13-8-15-5-3-7-22-20(15)23-11-13;1-12(24)17-5-3-4-13-9-18(21(26)27-19(13)17)22-20(25)14-6-7-15-10-23(2)11-16(15)8-14;1-11(24)16-4-2-3-12-8-17(20(26)27-18(12)16)23-19(25)13-5-6-14(9-21)15(7-13)10-22;1-11(23)16-4-2-3-12-8-17(20(25)26-18(12)16)22-19(24)13-5-6-14-9-21-10-15(14)7-13;1-10(23)12-5-2-4-11-8-15(19(25)26-16(11)12)22-18(24)14-9-21-17-13(14)6-3-7-20-17/h2-10,12,23,32H,11,13-15H2,1H3,(H,28,31);2-6,9,19,28H,7-8,10-12,23H2,1H3,(H,24,27);2,4,6,8,11,17,27H,3,5,7,9-10H2,1H3,(H,22,23)(H,24,26);3-8,18,26H,9-11H2,1-2H3,(H,22,25);2-7,17,26H,8-10,21-22H2,1H3,(H,23,25);2-7,17,21,25H,8-10H2,1H3,(H,22,24);2-7,9,15,25H,8H2,1H3,(H,20,21)(H,22,24)/t23-;19-;17-;18-;2*17-;15-/m0000000/s1
InChIKeyVWGMUWZPNGHGQF-HHNQIIBPSA-N
XLogP9.71
TPSA695.71 Ų
H-Bond Donors20
H-Bond Acceptors39
Rotatable Bonds28
Heavy Atoms196
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002644.53
LogP ≤ 59.71
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide?
The IUPAC name of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide (CID 161417382) is N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide.
What is the SMILES notation for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide?
The canonical SMILES for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide is CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)Cc1cnc3c(c1)CCCN3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1c[nH]c3ncccc13)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc(CN)c(CN)c1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CN(C)C3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CN(CCN)C3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CN(Cc1cccnc1)C3)C2.CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc3c(c1)CNC3)C2.
What is the InChIKey of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide?
The InChIKey is VWGMUWZPNGHGQF-HHNQIIBPSA-N. The full InChI is InChI=1S/C25H24BN3O4.C21H24BN3O4.C20H22BN3O4.C20H21BN2O4.C19H22BN3O4.C19H19BN2O4.C18H16BN3O4/c1-16(30)22-6-2-5-18-11-23(26(32)33-24(18)22)28-25(31)19-7-8-20-14-29(15-21(20)10-19)13-17-4-3-9-27-12-17;1-13(26)18-4-2-3-14-10-19(22(28)29-20(14)18)24-21(27)15-5-6-16-11-25(8-7-23)12-17(16)9-15;1-12(25)16-6-2-4-14-10-17(21(27)28-19(14)16)24-18(26)9-13-8-15-5-3-7-22-20(15)23-11-13;1-12(24)17-5-3-4-13-9-18(21(26)27-19(13)17)22-20(25)14-6-7-15-10-23(2)11-16(15)8-14;1-11(24)16-4-2-3-12-8-17(20(26)27-18(12)16)23-19(25)13-5-6-14(9-21)15(7-13)10-22;1-11(23)16-4-2-3-12-8-17(20(25)26-18(12)16)22-19(24)13-5-6-14-9-21-10-15(14)7-13;1-10(23)12-5-2-4-11-8-15(19(25)26-16(11)12)22-18(24)14-9-21-17-13(14)6-3-7-20-17/h2-10,12,23,32H,11,13-15H2,1H3,(H,28,31);2-6,9,19,28H,7-8,10-12,23H2,1H3,(H,24,27);2,4,6,8,11,17,27H,3,5,7,9-10H2,1H3,(H,22,23)(H,24,26);3-8,18,26H,9-11H2,1-2H3,(H,22,25);2-7,17,26H,8-10,21-22H2,1H3,(H,23,25);2-7,17,21,25H,8-10H2,1H3,(H,22,24);2-7,9,15,25H,8H2,1H3,(H,20,21)(H,22,24)/t23-;19-;17-;18-;2*17-;15-/m0000000/s1.
What are the key properties of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide?
N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide has a molecular weight of 2644.53 g/mol, XLogP of 9.71, 28 rotatable bonds, 20 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-aminoethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3,4-bis(aminomethyl)benzamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acetamide is sourced from PubChem (CID 161417382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).