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

C15H26N4O2S2 — CID 146642667

IUPAC(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(N)=O)N2C1=O
InChIInChI=1S/C15H26N4O2S2/c1-8(17-4)13(22)18-9-5-6-23-10-7-15(2,3)11(12(16)20)19(10)14(9)21/h8-11,17H,5-7H2,1-4H3,(H2,16,20)(H,18,22)/t8-,9-,10-,11+/m0/s1
InChIKeyLRXYGWUSKVRYKV-XWLWVQCSSA-N
MW358.53 g/mol
LogP0.46
Rot. Bonds4

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

(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 146642667) has the molecular formula C15H26N4O2S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

Compound Name(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
PubChem CID146642667
Molecular FormulaC15H26N4O2S2
Molecular Weight358.53 g/mol
Exact Mass358.15
IUPAC Name(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(N)=O)N2C1=O
InChIInChI=1S/C15H26N4O2S2/c1-8(17-4)13(22)18-9-5-6-23-10-7-15(2,3)11(12(16)20)19(10)14(9)21/h8-11,17H,5-7H2,1-4H3,(H2,16,20)(H,18,22)/t8-,9-,10-,11+/m0/s1
InChIKeyLRXYGWUSKVRYKV-XWLWVQCSSA-N
XLogP0.46
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 146642667) is (4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(N)=O)N2C1=O.
What is the InChIKey of (4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is LRXYGWUSKVRYKV-XWLWVQCSSA-N. The full InChI is InChI=1S/C15H26N4O2S2/c1-8(17-4)13(22)18-9-5-6-23-10-7-15(2,3)11(12(16)20)19(10)14(9)21/h8-11,17H,5-7H2,1-4H3,(H2,16,20)(H,18,22)/t8-,9-,10-,11+/m0/s1.
What are the key properties of (4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 358.53 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 146642667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).