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

C26H32N4O4 — CID 10961598

IUPAC(2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC(C)C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C#N)c1
InChIInChI=1S/C26H32N4O4/c1-17(2)23(31)21-10-5-13-29(21)24(32)18-7-3-8-19(15-18)25(33)30-14-6-11-22(30)26(34)28-12-4-9-20(28)16-27/h3,7-8,15,17,20-22H,4-6,9-14H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeyKPJYKGDHQGHXDB-FKBYEOEOSA-N
MW464.57 g/mol
LogP2.64
Rot. Bonds5

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

(2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 10961598) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID10961598
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name(2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC(C)C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C#N)c1
InChIInChI=1S/C26H32N4O4/c1-17(2)23(31)21-10-5-13-29(21)24(32)18-7-3-8-19(15-18)25(33)30-14-6-11-22(30)26(34)28-12-4-9-20(28)16-27/h3,7-8,15,17,20-22H,4-6,9-14H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeyKPJYKGDHQGHXDB-FKBYEOEOSA-N
XLogP2.64
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.64
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-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 10961598) is (2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is CC(C)C(=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-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is KPJYKGDHQGHXDB-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-17(2)23(31)21-10-5-13-29(21)24(32)18-7-3-8-19(15-18)25(33)30-14-6-11-22(30)26(34)28-12-4-9-20(28)16-27/h3,7-8,15,17,20-22H,4-6,9-14H2,1-2H3/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-1-[3-[(2S)-2-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 2.64, 5 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-(2-methylpropanoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10961598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).