(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C13H22N4O5S — CID 118567866

IUPAC(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)[C@H]2CC[C@@H](C(N)=O)N2C1=O
InChIInChI=1S/C13H22N4O5S/c1-7(15-2)12(19)16-8-5-6-23(21,22)10-4-3-9(11(14)18)17(10)13(8)20/h7-10,15H,3-6H2,1-2H3,(H2,14,18)(H,16,19)/t7-,8-,9-,10-/m0/s1
InChIKeyDMHTZUOJBIHXEH-XKNYDFJKSA-N
MW346.41 g/mol
LogP-2.30
Rot. Bonds4

About (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 118567866) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

Compound Name(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
PubChem CID118567866
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Name(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)[C@H]2CC[C@@H](C(N)=O)N2C1=O
InChIInChI=1S/C13H22N4O5S/c1-7(15-2)12(19)16-8-5-6-23(21,22)10-4-3-9(11(14)18)17(10)13(8)20/h7-10,15H,3-6H2,1-2H3,(H2,14,18)(H,16,19)/t7-,8-,9-,10-/m0/s1
InChIKeyDMHTZUOJBIHXEH-XKNYDFJKSA-N
XLogP-2.30
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-2.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 118567866) is (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)[C@H]2CC[C@@H](C(N)=O)N2C1=O.
What is the InChIKey of (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is DMHTZUOJBIHXEH-XKNYDFJKSA-N. The full InChI is InChI=1S/C13H22N4O5S/c1-7(15-2)12(19)16-8-5-6-23(21,22)10-4-3-9(11(14)18)17(10)13(8)20/h7-10,15H,3-6H2,1-2H3,(H2,14,18)(H,16,19)/t7-,8-,9-,10-/m0/s1.
What are the key properties of (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 346.41 g/mol, XLogP of -2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-1,1,5-trioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 118567866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).