4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid

C22H35N5O5 — CID 135183424

IUPAC4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(C(C)C/C=C\C(=O)N2CCN(C(C)C)C(C(=O)O)C2)CC1C(N)=O
InChIInChI=1S/C22H35N5O5/c1-5-19(28)27-12-9-24(13-17(27)21(23)30)16(4)7-6-8-20(29)25-10-11-26(15(2)3)18(14-25)22(31)32/h5-6,8,15-18H,1,7,9-14H2,2-4H3,(H2,23,30)(H,31,32)/b8-6-
InChIKeyOMYYOBIJGWDSLX-VURMDHGXSA-N
MW449.55 g/mol
LogP-0.49
Rot. Bonds8

About 4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid

4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid (PubChem CID 135183424) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid
PubChem CID135183424
Molecular FormulaC22H35N5O5
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Name4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(C(C)C/C=C\C(=O)N2CCN(C(C)C)C(C(=O)O)C2)CC1C(N)=O
InChIInChI=1S/C22H35N5O5/c1-5-19(28)27-12-9-24(13-17(27)21(23)30)16(4)7-6-8-20(29)25-10-11-26(15(2)3)18(14-25)22(31)32/h5-6,8,15-18H,1,7,9-14H2,2-4H3,(H2,23,30)(H,31,32)/b8-6-
InChIKeyOMYYOBIJGWDSLX-VURMDHGXSA-N
XLogP-0.49
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide
CID 135165339
(E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one
CID 152978167
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156511039
1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
4-propan-2-yl-1-prop-1-en-2-ylpiperazine-2-carboxamide
CID 142388351
(E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one
CID 174010387
(Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 174261079
(2R)-4-(2-phenoxyacetyl)-1-propan-2-ylpiperazine-2-carboxamide
CID 124999111
4-ethyl-1-propan-2-ylpiperazine-2-carboxamide
CID 167076261
(2S)-1-(3-phenylpropanoyl)-4-propan-2-ylpiperazine-2-carboxamide
CID 124951183
(2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile
CID 167020513

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid?
The IUPAC name of 4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid (CID 135183424) is 4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid is C=CC(=O)N1CCN(C(C)C/C=C\C(=O)N2CCN(C(C)C)C(C(=O)O)C2)CC1C(N)=O.
What is the InChIKey of 4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid?
The InChIKey is OMYYOBIJGWDSLX-VURMDHGXSA-N. The full InChI is InChI=1S/C22H35N5O5/c1-5-19(28)27-12-9-24(13-17(27)21(23)30)16(4)7-6-8-20(29)25-10-11-26(15(2)3)18(14-25)22(31)32/h5-6,8,15-18H,1,7,9-14H2,2-4H3,(H2,23,30)(H,31,32)/b8-6-.
What are the key properties of 4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid?
4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of -0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 135183424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).