(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide

C23H41N5O3 — CID 126547402

IUPAC(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide
SMILESCc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)C2CCNCC2)[C@@H](C)O)nn1
InChIInChI=1S/C23H41N5O3/c1-18-17-28(27-26-18)22(19(2)29)23(31)25-14-10-8-6-4-3-5-7-9-11-21(30)20-12-15-24-16-13-20/h17,19-20,22,24,29H,3-16H2,1-2H3,(H,25,31)/t19-,22+/m1/s1
InChIKeyHNCBBDNYMSJGSS-KNQAVFIVSA-N
MW435.61 g/mol
LogP2.70
Rot. Bonds15

About (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide

(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide (PubChem CID 126547402) has the molecular formula C23H41N5O3 and a molecular weight of 435.61 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide
PubChem CID126547402
Molecular FormulaC23H41N5O3
Molecular Weight435.61 g/mol
Exact Mass435.32
IUPAC Name(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide
SMILESCc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)C2CCNCC2)[C@@H](C)O)nn1
InChIInChI=1S/C23H41N5O3/c1-18-17-28(27-26-18)22(19(2)29)23(31)25-14-10-8-6-4-3-5-7-9-11-21(30)20-12-15-24-16-13-20/h17,19-20,22,24,29H,3-16H2,1-2H3,(H,25,31)/t19-,22+/m1/s1
InChIKeyHNCBBDNYMSJGSS-KNQAVFIVSA-N
XLogP2.70
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-3-methylpentanamide
CID 24978587
N-(5-amino-5-oxopentyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 106235634
(3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one
CID 126547383
N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride
CID 119316230
methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride
CID 119701295
(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid
CID 24978579
(2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide
CID 24978561
N-(6-hydroxyhexyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 107842557
1-piperidin-4-yl-N-(3-propan-2-yloxypropyl)triazole-4-carboxamide
CID 63284386
N-(5-amino-5-oxopentyl)pyrrolidine-3-carboxamide
CID 106235636
N-(3-hydroxybutyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75373004
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]butanoate
CID 119726260

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide?
The IUPAC name of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide (CID 126547402) is (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide is Cc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)C2CCNCC2)[C@@H](C)O)nn1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide?
The InChIKey is HNCBBDNYMSJGSS-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H41N5O3/c1-18-17-28(27-26-18)22(19(2)29)23(31)25-14-10-8-6-4-3-5-7-9-11-21(30)20-12-15-24-16-13-20/h17,19-20,22,24,29H,3-16H2,1-2H3,(H,25,31)/t19-,22+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide?
(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide has a molecular weight of 435.61 g/mol, XLogP of 2.70, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide is sourced from PubChem (CID 126547402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).