(2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C18H29N5O3 — CID 163303006

IUPAC(2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(C2CCCC2)nn1
InChIInChI=1S/C18H29N5O3/c1-11(2)16(23-10-14(20-21-23)12-6-4-5-7-12)18(26)22-9-13(24)8-15(22)17(25)19-3/h10-13,15-16,24H,4-9H2,1-3H3,(H,19,25)/t13-,15+,16+/m1/s1
InChIKeyNKEQFMNXPFWCQA-KBMXLJTQSA-N
MW363.46 g/mol
LogP0.84
Rot. Bonds5

About (2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 163303006) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID163303006
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name(2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(C2CCCC2)nn1
InChIInChI=1S/C18H29N5O3/c1-11(2)16(23-10-14(20-21-23)12-6-4-5-7-12)18(26)22-9-13(24)8-15(22)17(25)19-3/h10-13,15-16,24H,4-9H2,1-3H3,(H,19,25)/t13-,15+,16+/m1/s1
InChIKeyNKEQFMNXPFWCQA-KBMXLJTQSA-N
XLogP0.84
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 163303006) is (2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(C2CCCC2)nn1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is NKEQFMNXPFWCQA-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-11(2)16(23-10-14(20-21-23)12-6-4-5-7-12)18(26)22-9-13(24)8-15(22)17(25)19-3/h10-13,15-16,24H,4-9H2,1-3H3,(H,19,25)/t13-,15+,16+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163303006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).