(1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate

C26H37N5O4 — CID 166893365

IUPAC(1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN1CCC(OC(=O)N2C[C@H](Cc3ccccc3)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2O)CC1
InChIInChI=1S/C26H37N5O4/c1-30-11-8-22(9-12-30)35-26(34)31-17-19(13-18-5-3-2-4-6-18)14-23(31)25(33)29-21(16-27)15-20-7-10-28-24(20)32/h2-6,19-24,28,32H,7-15,17H2,1H3,(H,29,33)/t19-,20+,21+,23+,24?/m1/s1
InChIKeyKGYFZOMLFFJJSH-CLILSSAESA-N
MW483.61 g/mol
LogP1.48
Rot. Bonds7

About (1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate

(1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166893365) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID166893365
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name(1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN1CCC(OC(=O)N2C[C@H](Cc3ccccc3)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2O)CC1
InChIInChI=1S/C26H37N5O4/c1-30-11-8-22(9-12-30)35-26(34)31-17-19(13-18-5-3-2-4-6-18)14-23(31)25(33)29-21(16-27)15-20-7-10-28-24(20)32/h2-6,19-24,28,32H,7-15,17H2,1H3,(H,29,33)/t19-,20+,21+,23+,24?/m1/s1
InChIKeyKGYFZOMLFFJJSH-CLILSSAESA-N
XLogP1.48
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 166893365) is (1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate is CN1CCC(OC(=O)N2C[C@H](Cc3ccccc3)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2O)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KGYFZOMLFFJJSH-CLILSSAESA-N. The full InChI is InChI=1S/C26H37N5O4/c1-30-11-8-22(9-12-30)35-26(34)31-17-19(13-18-5-3-2-4-6-18)14-23(31)25(33)29-21(16-27)15-20-7-10-28-24(20)32/h2-6,19-24,28,32H,7-15,17H2,1H3,(H,29,33)/t19-,20+,21+,23+,24?/m1/s1.
What are the key properties of (1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
(1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) (2S,4R)-4-benzyl-2-[[(1S)-1-cyano-2-[(3S)-2-hydroxypyrrolidin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166893365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).