(6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

C90H125BrN8O18S4 — CID 158012080

About (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

(6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (PubChem CID 158012080) has the molecular formula C90H125BrN8O18S4 and a molecular weight of 1815.20 g/mol. Its IUPAC name is (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
• PubChem CID: 158012080
• Molecular Formula: C90H125BrN8O18S4
• Molecular Weight: 1815.20 g/mol
• Exact Mass: 1812.72
• IUPAC Name: (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
• SMILES: CCN1CCOC[C@@H](N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O.CCN1CCOC[C@@H](N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)OC)C1=O.CCN1CCOC[C@@H](Nc2cc(C#CC(C)(C)C)sc2C(=O)OC)C1=O.CN1CCOC[C@H](N)C1=O.COC(=O)c1sc(C#CC(C)(C)C)cc1Br
• InChI: InChI=1S/C27H38N2O5S.C26H36N2O5S.C19H26N2O4S.C12H13BrO2S.C6H12N2O2/c1-7-28-14-15-34-17-22(25(28)31)29(24(30)19-10-8-18(2)9-11-19)21-16-20(12-13-27(3,4)5)35-23(21)26(32)33-6;1-6-27-13-14-33-16-21(24(27)30)28(23(29)18-9-7-17(2)8-10-18)20-15-19(11-12-26(3,4)5)34-22(20)25(31)32;1-6-21-9-10-25-12-15(17(21)22)20-14-11-13(7-8-19(2,3)4)26-16(14)18(23)24-5;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;1-8-2-3-10-4-5(7)6(8)9/h16,18-19,22H,7-11,14-15,17H2,1-6H3;15,17-18,21H,6-10,13-14,16H2,1-5H3,(H,31,32);11,15,20H,6,9-10,12H2,1-5H3;7H,1-4H3;5H,2-4,7H2,1H3/t18?,19?,22-;17?,18?,21-;15-;;5-/m111.0/s1
• InChIKey: FEZYVUMFWBJSQQ-GNTRLGANSA-N
• XLogP: 13.68
• TPSA: 313.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.20
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?

The IUPAC name of (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (CID 158012080) is (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

What is the SMILES notation for (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?

The canonical SMILES for (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is CCN1CCOC[C@@H](N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O.CCN1CCOC[C@@H](N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)OC)C1=O.CCN1CCOC[C@@H](Nc2cc(C#CC(C)(C)C)sc2C(=O)OC)C1=O.CN1CCOC[C@H](N)C1=O.COC(=O)c1sc(C#CC(C)(C)C)cc1Br.

What is the InChIKey of (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?

The InChIKey is FEZYVUMFWBJSQQ-GNTRLGANSA-N. The full InChI is InChI=1S/C27H38N2O5S.C26H36N2O5S.C19H26N2O4S.C12H13BrO2S.C6H12N2O2/c1-7-28-14-15-34-17-22(25(28)31)29(24(30)19-10-8-18(2)9-11-19)21-16-20(12-13-27(3,4)5)35-23(21)26(32)33-6;1-6-27-13-14-33-16-21(24(27)30)28(23(29)18-9-7-17(2)8-10-18)20-15-19(11-12-26(3,4)5)34-22(20)25(31)32;1-6-21-9-10-25-12-15(17(21)22)20-14-11-13(7-8-19(2,3)4)26-16(14)18(23)24-5;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;1-8-2-3-10-4-5(7)6(8)9/h16,18-19,22H,7-11,14-15,17H2,1-6H3;15,17-18,21H,6-10,13-14,16H2,1-5H3,(H,31,32);11,15,20H,6,9-10,12H2,1-5H3;7H,1-4H3;5H,2-4,7H2,1H3/t18?,19?,22-;17?,18?,21-;15-;;5-/m111.0/s1.

What are the key properties of (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?

(6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate has a molecular weight of 1815.20 g/mol, XLogP of 13.68, 15 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-amino-4-methyl-1,4-oxazepan-5-one;5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(6R)-4-ethyl-5-oxo-1,4-oxazepan-6-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 158012080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).