(2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride

C17H30Cl2N6O3 — CID 163334137

IUPAC(2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
SMILESCN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C[C@H]2CO1.Cl.Cl
InChIInChI=1S/C17H28N6O3.2ClH/c1-22(2)16(24)5-14-8-23-7-12(3-13(23)9-26-14)21-17(25)15(18)4-11-6-19-10-20-11;;/h6,10,12-15H,3-5,7-9,18H2,1-2H3,(H,19,20)(H,21,25);2*1H/t12-,13-,14-,15-;;/m0../s1
InChIKeyZGBHMHBGUKVHIN-GUEINKQFSA-N
MW437.37 g/mol
LogP-0.44
Rot. Bonds6

About (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride

(2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride (PubChem CID 163334137) has the molecular formula C17H30Cl2N6O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
PubChem CID163334137
Molecular FormulaC17H30Cl2N6O3
Molecular Weight437.37 g/mol
Exact Mass436.18
IUPAC Name(2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
SMILESCN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C[C@H]2CO1.Cl.Cl
InChIInChI=1S/C17H28N6O3.2ClH/c1-22(2)16(24)5-14-8-23-7-12(3-13(23)9-26-14)21-17(25)15(18)4-11-6-19-10-20-11;;/h6,10,12-15H,3-5,7-9,18H2,1-2H3,(H,19,20)(H,21,25);2*1H/t12-,13-,14-,15-;;/m0../s1
InChIKeyZGBHMHBGUKVHIN-GUEINKQFSA-N
XLogP-0.44
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
CID 163334134
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylpyridine-3-carboxamide
CID 155492504
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-pyridin-3-ylpropanamide
CID 155499779
2-[(3S,7R,8aS)-7-[(3,4-dimethoxyphenyl)carbamoylamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 154819103
(3R)-N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 163333893
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-1-benzofuran-5-carboxamide
CID 155493772
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 155504452
2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid
CID 154922938
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(tetrazol-1-yl)-1H-pyrazole-5-carboxamide
CID 155502399
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 155500145
3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid
CID 146474261
oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57325304

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
The IUPAC name of (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride (CID 163334137) is (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride is CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C[C@H]2CO1.Cl.Cl.
What is the InChIKey of (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
The InChIKey is ZGBHMHBGUKVHIN-GUEINKQFSA-N. The full InChI is InChI=1S/C17H28N6O3.2ClH/c1-22(2)16(24)5-14-8-23-7-12(3-13(23)9-26-14)21-17(25)15(18)4-11-6-19-10-20-11;;/h6,10,12-15H,3-5,7-9,18H2,1-2H3,(H,19,20)(H,21,25);2*1H/t12-,13-,14-,15-;;/m0../s1.
What are the key properties of (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
(2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride has a molecular weight of 437.37 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride is sourced from PubChem (CID 163334137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).