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

C14H26N4OS2 — CID 175979938

IUPAC(2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide
SMILESCN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](N)N2C1=O
InChIInChI=1S/C14H26N4OS2/c1-8(16-4)11(20)17-9-5-6-21-10-7-14(2,3)13(15)18(10)12(9)19/h8-10,13,16H,5-7,15H2,1-4H3,(H,17,20)/t8-,9-,10-,13-/m0/s1
InChIKeyLENBLWASMQSXCA-YVNDNENWSA-N
MW330.52 g/mol
LogP0.89
Rot. Bonds3

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

(2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide (PubChem CID 175979938) has the molecular formula C14H26N4OS2 and a molecular weight of 330.52 g/mol. Its IUPAC name is (2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide.

Molecular Properties

Compound Name(2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide
PubChem CID175979938
Molecular FormulaC14H26N4OS2
Molecular Weight330.52 g/mol
Exact Mass330.15
IUPAC Name(2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide
SMILESCN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](N)N2C1=O
InChIInChI=1S/C14H26N4OS2/c1-8(16-4)11(20)17-9-5-6-21-10-7-14(2,3)13(15)18(10)12(9)19/h8-10,13,16H,5-7,15H2,1-4H3,(H,17,20)/t8-,9-,10-,13-/m0/s1
InChIKeyLENBLWASMQSXCA-YVNDNENWSA-N
XLogP0.89
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide?
The IUPAC name of (2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide (CID 175979938) is (2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide.
What is the SMILES notation for (2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide?
The canonical SMILES for (2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide is CN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](N)N2C1=O.
What is the InChIKey of (2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide?
The InChIKey is LENBLWASMQSXCA-YVNDNENWSA-N. The full InChI is InChI=1S/C14H26N4OS2/c1-8(16-4)11(20)17-9-5-6-21-10-7-14(2,3)13(15)18(10)12(9)19/h8-10,13,16H,5-7,15H2,1-4H3,(H,17,20)/t8-,9-,10-,13-/m0/s1.
What are the key properties of (2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide?
(2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide has a molecular weight of 330.52 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S,7S,9aS)-7-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide is sourced from PubChem (CID 175979938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).