(3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride

C165H195Cl6IN20O39S7 — CID 159576736

About (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride

(3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride (PubChem CID 159576736) has the molecular formula C165H195Cl6IN20O39S7 and a molecular weight of 3646.57 g/mol. Its IUPAC name is (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride
• PubChem CID: 159576736
• Molecular Formula: C165H195Cl6IN20O39S7
• Molecular Weight: 3646.57 g/mol
• Exact Mass: 3640.91
• IUPAC Name: (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride
• SMILES: CC(C)(C)OC(=O)C[C@H]1CSc2cnc(C(=O)O)cc2N(Cc2ccc(Cl)cc2)C1=O.CCCCCC(=O)c1cc2c(cn1)S(=O)(=O)C[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.CCCCCC(=O)c1cc2c(cn1)S(=O)(=O)C[C@H](N)C(=O)N2Cc1ccc(Cl)cc1.CCCCCC(=O)c1cc2c(cn1)SC[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.COC(=O)c1cc(N)c(I)cn1.COC(=O)c1cc(N)c(SC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc2c(cn1)SC[C@H](CC(=O)OC(C)(C)C)C(=O)N2.COC(=O)c1cc2c(cn1)SC[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.Cl
• InChI: InChI=1S/C27H33ClN2O6S.C27H33ClN2O4S.C23H25ClN2O5S.C22H23ClN2O5S.C21H24ClN3O4S.C16H20N2O5S.C15H21N3O6S.C7H7IN2O2.C7H8N2O2.ClH/c1-5-6-7-8-23(31)21-14-22-24(15-29-21)37(34,35)17-19(13-25(32)36-27(2,3)4)26(33)30(22)16-18-9-11-20(28)12-10-18;1-5-6-7-8-23(31)21-14-22-24(15-29-21)35-17-19(13-25(32)34-27(2,3)4)26(33)30(22)16-18-9-11-20(28)12-10-18;1-23(2,3)31-20(27)9-15-13-32-19-11-25-17(22(29)30-4)10-18(19)26(21(15)28)12-14-5-7-16(24)8-6-14;1-22(2,3)30-19(26)8-14-12-31-18-10-24-16(21(28)29)9-17(18)25(20(14)27)11-13-4-6-15(23)7-5-13;1-2-3-4-5-19(26)17-10-18-20(11-24-17)30(28,29)13-16(23)21(27)25(18)12-14-6-8-15(22)9-7-14;1-16(2,3)23-13(19)5-9-8-24-12-7-17-11(15(21)22-4)6-10(12)18-14(9)20;1-15(2,3)24-14(22)18-10(12(19)20)7-25-11-6-17-9(5-8(11)16)13(21)23-4;1-12-7(11)6-2-5(9)4(8)3-10-6;1-11-7(10)6-4-5(8)2-3-9-6;/h9-12,14-15,19H,5-8,13,16-17H2,1-4H3;9-12,14-15,19H,5-8,13,16-17H2,1-4H3;5-8,10-11,15H,9,12-13H2,1-4H3;4-7,9-10,14H,8,11-12H2,1-3H3,(H,28,29);6-11,16H,2-5,12-13,23H2,1H3;6-7,9H,5,8H2,1-4H3,(H,18,20);5-6,10H,7H2,1-4H3,(H2,16,17)(H,18,22)(H,19,20);2-3H,1H3,(H2,9,10);2-4H,1H3,(H2,8,9);1H/t2*19-;15-;14-;16-;9-;10-;;;/m0000000.../s1
• InChIKey: QFDFJJMMQNJKDT-RPFSLLQTSA-N
• XLogP: 29.43
• TPSA: 846.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 55
• Rotatable Bonds: 46
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3646.57
LogP ≤ 5	29.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride?

The IUPAC name of (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride (CID 159576736) is (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride.

What is the SMILES notation for (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride?

The canonical SMILES for (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride is CC(C)(C)OC(=O)C[C@H]1CSc2cnc(C(=O)O)cc2N(Cc2ccc(Cl)cc2)C1=O.CCCCCC(=O)c1cc2c(cn1)S(=O)(=O)C[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.CCCCCC(=O)c1cc2c(cn1)S(=O)(=O)C[C@H](N)C(=O)N2Cc1ccc(Cl)cc1.CCCCCC(=O)c1cc2c(cn1)SC[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.COC(=O)c1cc(N)c(I)cn1.COC(=O)c1cc(N)c(SC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc2c(cn1)SC[C@H](CC(=O)OC(C)(C)C)C(=O)N2.COC(=O)c1cc2c(cn1)SC[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.Cl.

What is the InChIKey of (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride?

The InChIKey is QFDFJJMMQNJKDT-RPFSLLQTSA-N. The full InChI is InChI=1S/C27H33ClN2O6S.C27H33ClN2O4S.C23H25ClN2O5S.C22H23ClN2O5S.C21H24ClN3O4S.C16H20N2O5S.C15H21N3O6S.C7H7IN2O2.C7H8N2O2.ClH/c1-5-6-7-8-23(31)21-14-22-24(15-29-21)37(34,35)17-19(13-25(32)36-27(2,3)4)26(33)30(22)16-18-9-11-20(28)12-10-18;1-5-6-7-8-23(31)21-14-22-24(15-29-21)35-17-19(13-25(32)34-27(2,3)4)26(33)30(22)16-18-9-11-20(28)12-10-18;1-23(2,3)31-20(27)9-15-13-32-19-11-25-17(22(29)30-4)10-18(19)26(21(15)28)12-14-5-7-16(24)8-6-14;1-22(2,3)30-19(26)8-14-12-31-18-10-24-16(21(28)29)9-17(18)25(20(14)27)11-13-4-6-15(23)7-5-13;1-2-3-4-5-19(26)17-10-18-20(11-24-17)30(28,29)13-16(23)21(27)25(18)12-14-6-8-15(22)9-7-14;1-16(2,3)23-13(19)5-9-8-24-12-7-17-11(15(21)22-4)6-10(12)18-14(9)20;1-15(2,3)24-14(22)18-10(12(19)20)7-25-11-6-17-9(5-8(11)16)13(21)23-4;1-12-7(11)6-2-5(9)4(8)3-10-6;1-11-7(10)6-4-5(8)2-3-9-6;/h9-12,14-15,19H,5-8,13,16-17H2,1-4H3;9-12,14-15,19H,5-8,13,16-17H2,1-4H3;5-8,10-11,15H,9,12-13H2,1-4H3;4-7,9-10,14H,8,11-12H2,1-3H3,(H,28,29);6-11,16H,2-5,12-13,23H2,1H3;6-7,9H,5,8H2,1-4H3,(H,18,20);5-6,10H,7H2,1-4H3,(H2,16,17)(H,18,22)(H,19,20);2-3H,1H3,(H2,9,10);2-4H,1H3,(H2,8,9);1H/t2*19-;15-;14-;16-;9-;10-;;;/m0000000.../s1.

What are the key properties of (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride?

(3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride has a molecular weight of 3646.57 g/mol, XLogP of 29.43, 46 rotatable bonds, 8 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(4-chlorophenyl)methyl]-8-hexanoyl-5,5-dioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-2-one;(2R)-3-[(4-amino-6-methoxycarbonyl-3-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate;(3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylic acid;methyl 4-amino-5-iodopyridine-2-carboxylate;methyl 4-aminopyridine-2-carboxylate;methyl (3R)-1-[(4-chlorophenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepine-8-carboxylate;methyl (3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]thiazepine-8-carboxylate;hydrochloride is sourced from PubChem (CID 159576736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).