(4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid

C20H33N3O6S — CID 146596906

About (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid

(4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid (PubChem CID 146596906) has the molecular formula C20H33N3O6S and a molecular weight of 443.57 g/mol. Its IUPAC name is (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid.

Molecular Properties

• Compound Name: (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
• PubChem CID: 146596906
• Molecular Formula: C20H33N3O6S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.21
• IUPAC Name: (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
• SMILES: CC(C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)O)N2C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H33N3O6S/c1-11(22(7)18(28)29-19(2,3)4)15(24)21-12-8-9-30-13-10-20(5,6)14(17(26)27)23(13)16(12)25/h11-14H,8-10H2,1-7H3,(H,21,24)(H,26,27)/t11?,12-,13-,14+/m0/s1
• InChIKey: NOPOBMDQUMCGLY-PBNFFQIGSA-N
• XLogP: 1.90
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?

The IUPAC name of (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid (CID 146596906) is (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid.

What is the SMILES notation for (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?

The canonical SMILES for (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid is CC(C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)O)N2C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?

The InChIKey is NOPOBMDQUMCGLY-PBNFFQIGSA-N. The full InChI is InChI=1S/C20H33N3O6S/c1-11(22(7)18(28)29-19(2,3)4)15(24)21-12-8-9-30-13-10-20(5,6)14(17(26)27)23(13)16(12)25/h11-14H,8-10H2,1-7H3,(H,21,24)(H,26,27)/t11?,12-,13-,14+/m0/s1.

What are the key properties of (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?

(4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-8,8-dimethyl-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid is sourced from PubChem (CID 146596906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).