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;dihydrochloride

C15H28Cl2N4O3S — CID 175178080

IUPAC8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)NC1CCSC2CC(C)(C)C(C(N)=O)N2C1=O.Cl.Cl
InChIInChI=1S/C15H26N4O3S.2ClH/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;;/h8-11,17H,5-7H2,1-4H3,(H2,16,20)(H,18,21);2*1H/t8-,9?,10?,11?;;/m0../s1
InChIKeyZWHUNUGSZINCRX-VQPQTNRTSA-N
MW415.39 g/mol
LogP0.50
Rot. Bonds4

About 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;dihydrochloride

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;dihydrochloride (PubChem CID 175178080) has the molecular formula C15H28Cl2N4O3S and a molecular weight of 415.39 g/mol. Its IUPAC name is 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;dihydrochloride.

Molecular Properties

Compound Name8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
PubChem CID175178080
Molecular FormulaC15H28Cl2N4O3S
Molecular Weight415.39 g/mol
Exact Mass414.13
IUPAC Name8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)NC1CCSC2CC(C)(C)C(C(N)=O)N2C1=O.Cl.Cl
InChIInChI=1S/C15H26N4O3S.2ClH/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;;/h8-11,17H,5-7H2,1-4H3,(H2,16,20)(H,18,21);2*1H/t8-,9?,10?,11?;;/m0../s1
InChIKeyZWHUNUGSZINCRX-VQPQTNRTSA-N
XLogP0.50
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;dihydrochloride?
The IUPAC name of 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;dihydrochloride (CID 175178080) is 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;dihydrochloride.
What is the SMILES notation for 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;dihydrochloride?
The canonical SMILES for 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;dihydrochloride is CN[C@@H](C)C(=O)NC1CCSC2CC(C)(C)C(C(N)=O)N2C1=O.Cl.Cl.
What is the InChIKey of 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;dihydrochloride?
The InChIKey is ZWHUNUGSZINCRX-VQPQTNRTSA-N. The full InChI is InChI=1S/C15H26N4O3S.2ClH/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;;/h8-11,17H,5-7H2,1-4H3,(H2,16,20)(H,18,21);2*1H/t8-,9?,10?,11?;;/m0../s1.
What are the key properties of 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;dihydrochloride?
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;dihydrochloride has a molecular weight of 415.39 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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;dihydrochloride is sourced from PubChem (CID 175178080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).