[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate

C23H26N4O6S — CID 166005062

IUPAC[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate
SMILESNC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(COC(=O)CCCCCO[N+](=O)[O-])cc1
InChIInChI=1S/C23H26N4O6S/c24-13-19(23(29)26-21-12-18-9-10-25-14-20(18)34-21)17-7-5-16(6-8-17)15-32-22(28)4-2-1-3-11-33-27(30)31/h5-10,12,14,19H,1-4,11,13,15,24H2,(H,26,29)/t19-/m1/s1
InChIKeyQXLUWQKOSDGTKS-LJQANCHMSA-N
MW486.55 g/mol
LogP3.79
Rot. Bonds13

About [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate

[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate (PubChem CID 166005062) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate.

Molecular Properties

Compound Name[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate
PubChem CID166005062
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Name[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate
SMILESNC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(COC(=O)CCCCCO[N+](=O)[O-])cc1
InChIInChI=1S/C23H26N4O6S/c24-13-19(23(29)26-21-12-18-9-10-25-14-20(18)34-21)17-7-5-16(6-8-17)15-32-22(28)4-2-1-3-11-33-27(30)31/h5-10,12,14,19H,1-4,11,13,15,24H2,(H,26,29)/t19-/m1/s1
InChIKeyQXLUWQKOSDGTKS-LJQANCHMSA-N
XLogP3.79
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 5-nitrooxypentanoate
CID 162346490
[4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate
CID 166791622
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate
CID 166791646
3-amino-2-phenyl-N-thieno[2,3-c]pyridin-2-ylpropanamide;nitric acid
CID 175026341
3-amino-2-phenyl-N-thieno[2,3-c]pyridin-2-ylpropanamide
CID 175026342
benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate
CID 162390438
benzyl 4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]-3-(2-nitrooxyethyl)benzoate
CID 175023713
[4-[2-oxo-2-(thieno[2,3-c]pyridin-2-ylamino)ethyl]phenyl]methyl nitrate
CID 166810805
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate
CID 167701567
[4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate
CID 166005047
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767
[(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate
CID 175129560

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate?
The IUPAC name of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate (CID 166005062) is [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate.
What is the SMILES notation for [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate?
The canonical SMILES for [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate is NC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(COC(=O)CCCCCO[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate?
The InChIKey is QXLUWQKOSDGTKS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N4O6S/c24-13-19(23(29)26-21-12-18-9-10-25-14-20(18)34-21)17-7-5-16(6-8-17)15-32-22(28)4-2-1-3-11-33-27(30)31/h5-10,12,14,19H,1-4,11,13,15,24H2,(H,26,29)/t19-/m1/s1.
What are the key properties of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate?
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate has a molecular weight of 486.55 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate is sourced from PubChem (CID 166005062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).