(2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H24N6O — CID 58885101

IUPAC(2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILES[C-]#[N+]c1ccc(NC[C@@H]2CC[C@H](NCC(=O)N3CCC[C@H]3C#N)C2)nc1
InChIInChI=1S/C19H24N6O/c1-21-16-6-7-18(24-12-16)23-11-14-4-5-15(9-14)22-13-19(26)25-8-2-3-17(25)10-20/h6-7,12,14-15,17,22H,2-5,8-9,11,13H2,(H,23,24)/t14-,15+,17+/m1/s1
InChIKeyKMTDOSPZXRPHBU-VYDXJSESSA-N
MW352.44 g/mol
LogP2.32
Rot. Bonds6

About (2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 58885101) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID58885101
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name(2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILES[C-]#[N+]c1ccc(NC[C@@H]2CC[C@H](NCC(=O)N3CCC[C@H]3C#N)C2)nc1
InChIInChI=1S/C19H24N6O/c1-21-16-6-7-18(24-12-16)23-11-14-4-5-15(9-14)22-13-19(26)25-8-2-3-17(25)10-20/h6-7,12,14-15,17,22H,2-5,8-9,11,13H2,(H,23,24)/t14-,15+,17+/m1/s1
InChIKeyKMTDOSPZXRPHBU-VYDXJSESSA-N
XLogP2.32
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 58885101) is (2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is [C-]#[N+]c1ccc(NC[C@@H]2CC[C@H](NCC(=O)N3CCC[C@H]3C#N)C2)nc1.
What is the InChIKey of (2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is KMTDOSPZXRPHBU-VYDXJSESSA-N. The full InChI is InChI=1S/C19H24N6O/c1-21-16-6-7-18(24-12-16)23-11-14-4-5-15(9-14)22-13-19(26)25-8-2-3-17(25)10-20/h6-7,12,14-15,17,22H,2-5,8-9,11,13H2,(H,23,24)/t14-,15+,17+/m1/s1.
What are the key properties of (2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 352.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58885101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).