(2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C18H21N7O — CID 58845501

IUPAC(2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILES[C-]#[N+]c1ncn(CC2CCC(NCC(=O)N3CCC[C@H]3C#N)C2)c1[N+]#[C-]
InChIInChI=1S/C18H21N7O/c1-20-17-18(21-2)24(12-23-17)11-13-5-6-14(8-13)22-10-16(26)25-7-3-4-15(25)9-19/h12-15,22H,3-8,10-11H2/t13?,14?,15-/m0/s1
InChIKeyQTTWPMVFPHACGT-NRXISQOPSA-N
MW351.41 g/mol
LogP2.26
Rot. Bonds5

About (2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 58845501) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID58845501
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILES[C-]#[N+]c1ncn(CC2CCC(NCC(=O)N3CCC[C@H]3C#N)C2)c1[N+]#[C-]
InChIInChI=1S/C18H21N7O/c1-20-17-18(21-2)24(12-23-17)11-13-5-6-14(8-13)22-10-16(26)25-7-3-4-15(25)9-19/h12-15,22H,3-8,10-11H2/t13?,14?,15-/m0/s1
InChIKeyQTTWPMVFPHACGT-NRXISQOPSA-N
XLogP2.26
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 58845501) is (2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is [C-]#[N+]c1ncn(CC2CCC(NCC(=O)N3CCC[C@H]3C#N)C2)c1[N+]#[C-].
What is the InChIKey of (2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is QTTWPMVFPHACGT-NRXISQOPSA-N. The full InChI is InChI=1S/C18H21N7O/c1-20-17-18(21-2)24(12-23-17)11-13-5-6-14(8-13)22-10-16(26)25-7-3-4-15(25)9-19/h12-15,22H,3-8,10-11H2/t13?,14?,15-/m0/s1.
What are the key properties of (2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-[(4,5-diisocyanoimidazol-1-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58845501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).