(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

C22H34N4O3 — CID 110197307

IUPAC(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCn1cccc1C(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C22H34N4O3/c1-24-11-5-8-19(24)22(29)25-12-9-17(10-13-25)26-15-18(27)14-20(26)21(28)23-16-6-3-2-4-7-16/h5,8,11,16-18,20,27H,2-4,6-7,9-10,12-15H2,1H3,(H,23,28)/t18-,20+/m1/s1
InChIKeyPHUTXHCXPDFTBU-QUCCMNQESA-N
MW402.54 g/mol
LogP1.51
Rot. Bonds4

About (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197307) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID110197307
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCn1cccc1C(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C22H34N4O3/c1-24-11-5-8-19(24)22(29)25-12-9-17(10-13-25)26-15-18(27)14-20(26)21(28)23-16-6-3-2-4-7-16/h5,8,11,16-18,20,27H,2-4,6-7,9-10,12-15H2,1H3,(H,23,28)/t18-,20+/m1/s1
InChIKeyPHUTXHCXPDFTBU-QUCCMNQESA-N
XLogP1.51
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197307) is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is Cn1cccc1C(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NC2CCCCC2)CC1.
What is the InChIKey of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is PHUTXHCXPDFTBU-QUCCMNQESA-N. The full InChI is InChI=1S/C22H34N4O3/c1-24-11-5-8-19(24)22(29)25-12-9-17(10-13-25)26-15-18(27)14-20(26)21(28)23-16-6-3-2-4-7-16/h5,8,11,16-18,20,27H,2-4,6-7,9-10,12-15H2,1H3,(H,23,28)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).