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

C16H27N3O2S2 — CID 167001964

IUPAC(2S)-N-[(4S,7S,9aS)-7-acetyl-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](C(C)=O)N2C1=O
InChIInChI=1S/C16H27N3O2S2/c1-9(17-5)14(22)18-11-6-7-23-12-8-16(3,4)13(10(2)20)19(12)15(11)21/h9,11-13,17H,6-8H2,1-5H3,(H,18,22)/t9-,11-,12-,13+/m0/s1
InChIKeyDFZMWEROIRWDPK-XYJRDEOASA-N
MW357.55 g/mol
LogP1.56
Rot. Bonds4

About (2S)-N-[(4S,7S,9aS)-7-acetyl-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-acetyl-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 167001964) has the molecular formula C16H27N3O2S2 and a molecular weight of 357.55 g/mol. Its IUPAC name is (2S)-N-[(4S,7S,9aS)-7-acetyl-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-acetyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide
PubChem CID167001964
Molecular FormulaC16H27N3O2S2
Molecular Weight357.55 g/mol
Exact Mass357.15
IUPAC Name(2S)-N-[(4S,7S,9aS)-7-acetyl-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](C(C)=O)N2C1=O
InChIInChI=1S/C16H27N3O2S2/c1-9(17-5)14(22)18-11-6-7-23-12-8-16(3,4)13(10(2)20)19(12)15(11)21/h9,11-13,17H,6-8H2,1-5H3,(H,18,22)/t9-,11-,12-,13+/m0/s1
InChIKeyDFZMWEROIRWDPK-XYJRDEOASA-N
XLogP1.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(4S,7S,9aS)-7-acetyl-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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Related Compounds

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 155126088
(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
8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 155126098
(4S,7S,9aS)-N-[4-[2-[4-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]phenyl]ethyl]phenyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
CID 146596931
(4S,7S,9aS)-N-[2-[4-[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 146597243
(4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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 155137589
(4S,7S,9aS)-N-[2-[4-[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
CID 146597292
(4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(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-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-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 155416046
(4S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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 155137692
(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
(4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 146596853
(4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(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-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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;sulfane
CID 165084312

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,7S,9aS)-7-acetyl-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-acetyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanethioamide (CID 167001964) is (2S)-N-[(4S,7S,9aS)-7-acetyl-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-acetyl-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-acetyl-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](C(C)=O)N2C1=O.
What is the InChIKey of (2S)-N-[(4S,7S,9aS)-7-acetyl-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 DFZMWEROIRWDPK-XYJRDEOASA-N. The full InChI is InChI=1S/C16H27N3O2S2/c1-9(17-5)14(22)18-11-6-7-23-12-8-16(3,4)13(10(2)20)19(12)15(11)21/h9,11-13,17H,6-8H2,1-5H3,(H,18,22)/t9-,11-,12-,13+/m0/s1.
What are the key properties of (2S)-N-[(4S,7S,9aS)-7-acetyl-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-acetyl-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 357.55 g/mol, XLogP of 1.56, 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-acetyl-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 167001964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).