(7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C15H24N4O3S — CID 146642672

IUPAC(7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESC/N=C(\C)C(=O)NC1CCS[C@H]2CC(C)(C)[C@@H](C(N)=O)N2C1=O
InChIInChI=1S/C15H24N4O3S/c1-8(17-4)13(21)18-9-5-6-23-10-7-15(2,3)11(12(16)20)19(10)14(9)22/h9-11H,5-7H2,1-4H3,(H2,16,20)(H,18,21)/b17-8+/t9?,10-,11+/m0/s1
InChIKeyGFTAWUQSQUBSJF-YXXFMDMRSA-N
MW340.45 g/mol
LogP0.14
Rot. Bonds3

About (7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 146642672) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is (7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

Compound Name(7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
PubChem CID146642672
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name(7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESC/N=C(\C)C(=O)NC1CCS[C@H]2CC(C)(C)[C@@H](C(N)=O)N2C1=O
InChIInChI=1S/C15H24N4O3S/c1-8(17-4)13(21)18-9-5-6-23-10-7-15(2,3)11(12(16)20)19(10)14(9)22/h9-11H,5-7H2,1-4H3,(H2,16,20)(H,18,21)/b17-8+/t9?,10-,11+/m0/s1
InChIKeyGFTAWUQSQUBSJF-YXXFMDMRSA-N
XLogP0.14
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 146642672) is (7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is C/N=C(\C)C(=O)NC1CCS[C@H]2CC(C)(C)[C@@H](C(N)=O)N2C1=O.
What is the InChIKey of (7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is GFTAWUQSQUBSJF-YXXFMDMRSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-8(17-4)13(21)18-9-5-6-23-10-7-15(2,3)11(12(16)20)19(10)14(9)22/h9-11H,5-7H2,1-4H3,(H2,16,20)(H,18,21)/b17-8+/t9?,10-,11+/m0/s1.
What are the key properties of (7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
(7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aS)-8,8-dimethyl-4-(2-methyliminopropanoylamino)-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 146642672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).