(2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C18H28N6O — CID 46852892

IUPAC(2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@H](Cn2cncn2)CC[C@]1(C)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C18H28N6O/c1-17(2)14(11-23-13-20-12-22-23)6-7-18(17,3)21-10-16(25)24-8-4-5-15(24)9-19/h12-15,21H,4-8,10-11H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyKDNKVZSIMSSLIL-MPGHIAIKSA-N
MW344.46 g/mol
LogP1.58
Rot. Bonds5

About (2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 46852892) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID46852892
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@H](Cn2cncn2)CC[C@]1(C)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C18H28N6O/c1-17(2)14(11-23-13-20-12-22-23)6-7-18(17,3)21-10-16(25)24-8-4-5-15(24)9-19/h12-15,21H,4-8,10-11H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyKDNKVZSIMSSLIL-MPGHIAIKSA-N
XLogP1.58
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 46852892) is (2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is CC1(C)[C@H](Cn2cncn2)CC[C@]1(C)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is KDNKVZSIMSSLIL-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H28N6O/c1-17(2)14(11-23-13-20-12-22-23)6-7-18(17,3)21-10-16(25)24-8-4-5-15(24)9-19/h12-15,21H,4-8,10-11H2,1-3H3/t14-,15-,18-/m0/s1.
What are the key properties of (2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 344.46 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46852892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).