(2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid

C22H32N4O4 — CID 139301037

IUPAC(2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(CCC(Cc2ccc(C#N)cc2)NC(=O)OC(C)(C)C)CCN1C(=O)O
InChIInChI=1S/C22H32N4O4/c1-16-15-25(11-12-26(16)21(28)29)10-9-19(24-20(27)30-22(2,3)4)13-17-5-7-18(14-23)8-6-17/h5-8,16,19H,9-13,15H2,1-4H3,(H,24,27)(H,28,29)/t16-,19?/m0/s1
InChIKeyVYSADNLZBXTDJC-UCFFOFKASA-N
MW416.52 g/mol
LogP3.07
Rot. Bonds6

About (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 139301037) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID139301037
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(CCC(Cc2ccc(C#N)cc2)NC(=O)OC(C)(C)C)CCN1C(=O)O
InChIInChI=1S/C22H32N4O4/c1-16-15-25(11-12-26(16)21(28)29)10-9-19(24-20(27)30-22(2,3)4)13-17-5-7-18(14-23)8-6-17/h5-8,16,19H,9-13,15H2,1-4H3,(H,24,27)(H,28,29)/t16-,19?/m0/s1
InChIKeyVYSADNLZBXTDJC-UCFFOFKASA-N
XLogP3.07
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate
CID 129196903
[1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid
CID 139301050
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
[1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid
CID 139301249
tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 21070243
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
(4-cyanophenyl)methylazanide;(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 131737403
tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate
CID 58723482
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
tert-butyl N-[5-oxo-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 126641830
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid (CID 139301037) is (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(CCC(Cc2ccc(C#N)cc2)NC(=O)OC(C)(C)C)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is VYSADNLZBXTDJC-UCFFOFKASA-N. The full InChI is InChI=1S/C22H32N4O4/c1-16-15-25(11-12-26(16)21(28)29)10-9-19(24-20(27)30-22(2,3)4)13-17-5-7-18(14-23)8-6-17/h5-8,16,19H,9-13,15H2,1-4H3,(H,24,27)(H,28,29)/t16-,19?/m0/s1.
What are the key properties of (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 139301037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).