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

C29H36N4O4 — CID 11145576

IUPAC(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCCC2)c1
InChIInChI=1S/C29H36N4O4/c30-19-23-12-5-15-31(23)29(37)25-14-7-17-33(25)28(36)22-11-4-10-21(18-22)27(35)32-16-6-13-24(32)26(34)20-8-2-1-3-9-20/h4,10-11,18,20,23-25H,1-3,5-9,12-17H2/t23-,24-,25-/m0/s1
InChIKeyOZBLVNMYMAEYJS-SDHOMARFSA-N
MW504.63 g/mol
LogP3.56
Rot. Bonds5

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

(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11145576) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11145576
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCCC2)c1
InChIInChI=1S/C29H36N4O4/c30-19-23-12-5-15-31(23)29(37)25-14-7-17-33(25)28(36)22-11-4-10-21(18-22)27(35)32-16-6-13-24(32)26(34)20-8-2-1-3-9-20/h4,10-11,18,20,23-25H,1-3,5-9,12-17H2/t23-,24-,25-/m0/s1
InChIKeyOZBLVNMYMAEYJS-SDHOMARFSA-N
XLogP3.56
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.56
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-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11145576) is (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCCC2)c1.
What is the InChIKey of (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is OZBLVNMYMAEYJS-SDHOMARFSA-N. The full InChI is InChI=1S/C29H36N4O4/c30-19-23-12-5-15-31(23)29(37)25-14-7-17-33(25)28(36)22-11-4-10-21(18-22)27(35)32-16-6-13-24(32)26(34)20-8-2-1-3-9-20/h4,10-11,18,20,23-25H,1-3,5-9,12-17H2/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-1-[3-[(2S)-2-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 504.63 g/mol, XLogP of 3.56, 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-(cyclohexanecarbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11145576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).