(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C24H28N4O4 — CID 10993820

IUPAC(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C#N)c1
InChIInChI=1S/C24H28N4O4/c1-16(29)20-9-4-12-27(20)22(30)17-6-2-7-18(14-17)23(31)28-13-5-10-21(28)24(32)26-11-3-8-19(26)15-25/h2,6-7,14,19-21H,3-5,8-13H2,1H3/t19-,20-,21-/m0/s1
InChIKeyLTDOIOCIEVHACV-ACRUOGEOSA-N
MW436.51 g/mol
LogP2.00
Rot. Bonds4

About (2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 10993820) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID10993820
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C#N)c1
InChIInChI=1S/C24H28N4O4/c1-16(29)20-9-4-12-27(20)22(30)17-6-2-7-18(14-17)23(31)28-13-5-10-21(28)24(32)26-11-3-8-19(26)15-25/h2,6-7,14,19-21H,3-5,8-13H2,1H3/t19-,20-,21-/m0/s1
InChIKeyLTDOIOCIEVHACV-ACRUOGEOSA-N
XLogP2.00
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 10993820) is (2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is CC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C#N)c1.
What is the InChIKey of (2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is LTDOIOCIEVHACV-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-16(29)20-9-4-12-27(20)22(30)17-6-2-7-18(14-17)23(31)28-13-5-10-21(28)24(32)26-11-3-8-19(26)15-25/h2,6-7,14,19-21H,3-5,8-13H2,1H3/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10993820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).