(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid

C20H33N5O5 — CID 59869802

IUPAC(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESC=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)C1C(=O)O
InChIInChI=1S/C20H33N5O5/c1-13(21)22-7-5-6-14-16(18(28)29)25(17(14)27)19(30)24-10-8-23(9-11-24)15(26)12-20(2,3)4/h14,16,22H,1,5-12,21H2,2-4H3,(H,28,29)/t14-,16?/m1/s1
InChIKeySUUOFDQSKAOFTP-IURRXHLWSA-N
MW423.51 g/mol
LogP0.40
Rot. Bonds7

About (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid

(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 59869802) has the molecular formula C20H33N5O5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID59869802
Molecular FormulaC20H33N5O5
Molecular Weight423.51 g/mol
Exact Mass423.25
IUPAC Name(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESC=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)C1C(=O)O
InChIInChI=1S/C20H33N5O5/c1-13(21)22-7-5-6-14-16(18(28)29)25(17(14)27)19(30)24-10-8-23(9-11-24)15(26)12-20(2,3)4/h14,16,22H,1,5-12,21H2,2-4H3,(H,28,29)/t14-,16?/m1/s1
InChIKeySUUOFDQSKAOFTP-IURRXHLWSA-N
XLogP0.40
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 59869767
CID 59869869
CID 59869869
(2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 101347288
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038
1-(4-aminopiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 144808257
ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 158770055
(3R)-3-[3-(1-aminoethenylamino)propyl]-1-(1,3-diphenylpropan-2-ylcarbamoyl)-4-oxoazetidine-2-carboxylic acid;benzyl N-[N'-[3-[(3R,4R)-1-(1,3-diphenylpropan-2-ylcarbamoyl)-2-oxo-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 161308518
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
2-phenylethyl 4-[(3R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869915
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane
CID 159046257
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012386

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (CID 59869802) is (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is C=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)C1C(=O)O.
What is the InChIKey of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is SUUOFDQSKAOFTP-IURRXHLWSA-N. The full InChI is InChI=1S/C20H33N5O5/c1-13(21)22-7-5-6-14-16(18(28)29)25(17(14)27)19(30)24-10-8-23(9-11-24)15(26)12-20(2,3)4/h14,16,22H,1,5-12,21H2,2-4H3,(H,28,29)/t14-,16?/m1/s1.
What are the key properties of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 423.51 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 59869802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).