2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid

C17H26N4O4 — CID 20754679

IUPAC2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CCC(NCC(=O)N2CCC[C@H]2C#N)CC1
InChIInChI=1S/C17H26N4O4/c1-20(11-16(23)24)17(25)12-4-6-13(7-5-12)19-10-15(22)21-8-2-3-14(21)9-18/h12-14,19H,2-8,10-11H2,1H3,(H,23,24)/t12?,13?,14-/m0/s1
InChIKeyBVDDXOLDEKCPSD-RUXDESIVSA-N
MW350.42 g/mol
LogP0.19
Rot. Bonds6

About 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid

2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid (PubChem CID 20754679) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid
PubChem CID20754679
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CCC(NCC(=O)N2CCC[C@H]2C#N)CC1
InChIInChI=1S/C17H26N4O4/c1-20(11-16(23)24)17(25)12-4-6-13(7-5-12)19-10-15(22)21-8-2-3-14(21)9-18/h12-14,19H,2-8,10-11H2,1H3,(H,23,24)/t12?,13?,14-/m0/s1
InChIKeyBVDDXOLDEKCPSD-RUXDESIVSA-N
XLogP0.19
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid with MolForge

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Related Compounds

4-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]piperazine-1-carboxamide
CID 10362981
4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 70020534
1-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]pyrrolidine-3-carboxamide
CID 10090880
4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide
CID 66741991
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 141140317
N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
CID 70120599
methyl (3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 24999330
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 68627003
(2S)-1-[2-[[2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 68777223
(3aR,6aS)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;acetic acid;methylcyclohexane
CID 143839238

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid (CID 20754679) is 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)C1CCC(NCC(=O)N2CCC[C@H]2C#N)CC1.
What is the InChIKey of 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid?
The InChIKey is BVDDXOLDEKCPSD-RUXDESIVSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-20(11-16(23)24)17(25)12-4-6-13(7-5-12)19-10-15(22)21-8-2-3-14(21)9-18/h12-14,19H,2-8,10-11H2,1H3,(H,23,24)/t12?,13?,14-/m0/s1.
What are the key properties of 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid?
2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid is sourced from PubChem (CID 20754679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).