benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate

C23H28N4O6S — CID 162390438

IUPACbenzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate
SMILESNC[C@H]([C@H](CCO[N+](=O)[O-])CCC(=O)OCc1ccccc1)[C@H](O)Nc1cc2ccncc2s1
InChIInChI=1S/C23H28N4O6S/c24-13-19(23(29)26-21-12-18-8-10-25-14-20(18)34-21)17(9-11-33-27(30)31)6-7-22(28)32-15-16-4-2-1-3-5-16/h1-5,8,10,12,14,17,19,23,26,29H,6-7,9,11,13,15,24H2/t17-,19+,23-/m0/s1
InChIKeyQDDJCNCUQXRHLH-GWJPWWOOSA-N
MW488.57 g/mol
LogP3.34
Rot. Bonds14

About benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate

benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate (PubChem CID 162390438) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate.

Molecular Properties

Compound Namebenzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate
PubChem CID162390438
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Namebenzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate
SMILESNC[C@H]([C@H](CCO[N+](=O)[O-])CCC(=O)OCc1ccccc1)[C@H](O)Nc1cc2ccncc2s1
InChIInChI=1S/C23H28N4O6S/c24-13-19(23(29)26-21-12-18-8-10-25-14-20(18)34-21)17(9-11-33-27(30)31)6-7-22(28)32-15-16-4-2-1-3-5-16/h1-5,8,10,12,14,17,19,23,26,29H,6-7,9,11,13,15,24H2/t17-,19+,23-/m0/s1
InChIKeyQDDJCNCUQXRHLH-GWJPWWOOSA-N
XLogP3.34
TPSA149.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
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-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate
CID 162346477
[4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate
CID 166791622
3-amino-2-phenyl-N-thieno[2,3-c]pyridin-2-ylpropanamide;nitric acid
CID 175026341
[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
benzyl (4S)-4-fluoropentanoate
CID 162416936
benzyl 3-nitropropanoate
CID 22960472
[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
2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid
CID 175339173
benzyl 5-hydroxyhexanoate
CID 86132450
3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid
CID 175022807

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate?
The IUPAC name of benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate (CID 162390438) is benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate.
What is the SMILES notation for benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate?
The canonical SMILES for benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate is NC[C@H]([C@H](CCO[N+](=O)[O-])CCC(=O)OCc1ccccc1)[C@H](O)Nc1cc2ccncc2s1.
What is the InChIKey of benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate?
The InChIKey is QDDJCNCUQXRHLH-GWJPWWOOSA-N. The full InChI is InChI=1S/C23H28N4O6S/c24-13-19(23(29)26-21-12-18-8-10-25-14-20(18)34-21)17(9-11-33-27(30)31)6-7-22(28)32-15-16-4-2-1-3-5-16/h1-5,8,10,12,14,17,19,23,26,29H,6-7,9,11,13,15,24H2/t17-,19+,23-/m0/s1.
What are the key properties of benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate?
benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate has a molecular weight of 488.57 g/mol, XLogP of 3.34, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S,6S)-5-(aminomethyl)-6-hydroxy-4-(2-nitrooxyethyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexanoate is sourced from PubChem (CID 162390438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).