(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide

C26H42N4O4 — CID 110197315

IUPAC(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOCCn1c(C)cc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NC3CCCCC3)CC2)c1C
InChIInChI=1S/C26H42N4O4/c1-18-15-23(19(2)29(18)13-14-34-3)26(33)28-11-9-21(10-12-28)30-17-22(31)16-24(30)25(32)27-20-7-5-4-6-8-20/h15,20-22,24,31H,4-14,16-17H2,1-3H3,(H,27,32)/t22-,24+/m1/s1
InChIKeyHUFBGLYVLYMEHY-VWNXMTODSA-N
MW474.65 g/mol
LogP2.24
Rot. Bonds7

About (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide

(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197315) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID110197315
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC Name(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOCCn1c(C)cc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NC3CCCCC3)CC2)c1C
InChIInChI=1S/C26H42N4O4/c1-18-15-23(19(2)29(18)13-14-34-3)26(33)28-11-9-21(10-12-28)30-17-22(31)16-24(30)25(32)27-20-7-5-4-6-8-20/h15,20-22,24,31H,4-14,16-17H2,1-3H3,(H,27,32)/t22-,24+/m1/s1
InChIKeyHUFBGLYVLYMEHY-VWNXMTODSA-N
XLogP2.24
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197315) is (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide is COCCn1c(C)cc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NC3CCCCC3)CC2)c1C.
What is the InChIKey of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is HUFBGLYVLYMEHY-VWNXMTODSA-N. The full InChI is InChI=1S/C26H42N4O4/c1-18-15-23(19(2)29(18)13-14-34-3)26(33)28-11-9-21(10-12-28)30-17-22(31)16-24(30)25(32)27-20-7-5-4-6-8-20/h15,20-22,24,31H,4-14,16-17H2,1-3H3,(H,27,32)/t22-,24+/m1/s1.
What are the key properties of (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).