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

C14H25N3O2S — CID 174164085

IUPAC(2S)-N-[(4R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1CCS[C@H]2CC(C)(C)CN2C1=O
InChIInChI=1S/C14H25N3O2S/c1-9(15-4)12(18)16-10-5-6-20-11-7-14(2,3)8-17(11)13(10)19/h9-11,15H,5-8H2,1-4H3,(H,16,18)/t9-,10+,11-/m0/s1
InChIKeyKEVRUDQHVJTHAW-AXFHLTTASA-N
MW299.44 g/mol
LogP0.80
Rot. Bonds3

About (2S)-N-[(4R,9aS)-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-[(4R,9aS)-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 174164085) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is (2S)-N-[(4R,9aS)-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-[(4R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide
PubChem CID174164085
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name(2S)-N-[(4R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1CCS[C@H]2CC(C)(C)CN2C1=O
InChIInChI=1S/C14H25N3O2S/c1-9(15-4)12(18)16-10-5-6-20-11-7-14(2,3)8-17(11)13(10)19/h9-11,15H,5-8H2,1-4H3,(H,16,18)/t9-,10+,11-/m0/s1
InChIKeyKEVRUDQHVJTHAW-AXFHLTTASA-N
XLogP0.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R,9aS)-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-[(4R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide (CID 174164085) is (2S)-N-[(4R,9aS)-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-[(4R,9aS)-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-[(4R,9aS)-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)CN2C1=O.
What is the InChIKey of (2S)-N-[(4R,9aS)-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 KEVRUDQHVJTHAW-AXFHLTTASA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-9(15-4)12(18)16-10-5-6-20-11-7-14(2,3)8-17(11)13(10)19/h9-11,15H,5-8H2,1-4H3,(H,16,18)/t9-,10+,11-/m0/s1.
What are the key properties of (2S)-N-[(4R,9aS)-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-[(4R,9aS)-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 299.44 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R,9aS)-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 174164085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).