(2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide

C15H25N3O3S — CID 174163842

About (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide

(2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide (PubChem CID 174163842) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide
• PubChem CID: 174163842
• Molecular Formula: C15H25N3O3S
• Molecular Weight: 327.45 g/mol
• Exact Mass: 327.16
• IUPAC Name: (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C=O)N2C1=O
• InChI: InChI=1S/C15H25N3O3S/c1-9(16-4)13(20)17-10-5-6-22-12-7-15(2,3)11(8-19)18(12)14(10)21/h8-12,16H,5-7H2,1-4H3,(H,17,20)/t9-,10-,11+,12-/m0/s1
• InChIKey: RDMRRARCOIMLQV-YFKTTZPYSA-N
• XLogP: 0.37
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.45
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide (CID 174163842) is (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C=O)N2C1=O.

What is the InChIKey of (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide?

The InChIKey is RDMRRARCOIMLQV-YFKTTZPYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-9(16-4)13(20)17-10-5-6-22-12-7-15(2,3)11(8-19)18(12)14(10)21/h8-12,16H,5-7H2,1-4H3,(H,17,20)/t9-,10-,11+,12-/m0/s1.

What are the key properties of (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide?

(2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide has a molecular weight of 327.45 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S,7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 174163842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).