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

C21H33N5O6 — CID 59869763

IUPAC(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESC=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OCC3CCCC3)CC2)C1C(=O)O
InChIInChI=1S/C21H33N5O6/c1-14(22)23-8-4-7-16-17(19(28)29)26(18(16)27)20(30)24-9-11-25(12-10-24)21(31)32-13-15-5-2-3-6-15/h15-17,23H,1-13,22H2,(H,28,29)/t16-,17?/m1/s1
InChIKeyIJRXPFWPFVBJOB-TZHYSIJRSA-N
MW451.52 g/mol
LogP0.76
Rot. Bonds8

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

(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 59869763) has the molecular formula C21H33N5O6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID59869763
Molecular FormulaC21H33N5O6
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Name(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESC=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OCC3CCCC3)CC2)C1C(=O)O
InChIInChI=1S/C21H33N5O6/c1-14(22)23-8-4-7-16-17(19(28)29)26(18(16)27)20(30)24-9-11-25(12-10-24)21(31)32-13-15-5-2-3-6-15/h15-17,23H,1-13,22H2,(H,28,29)/t16-,17?/m1/s1
InChIKeyIJRXPFWPFVBJOB-TZHYSIJRSA-N
XLogP0.76
TPSA145.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 59869802
CID 59869869
CID 59869869
methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869878
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
cyclohexylmethyl 4-methylpiperazine-1-carboxylate
CID 71187962
ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 158770055
(2S,3R)-3-[3-(diaminomethylideneamino)propyl]-1-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 101347288
(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 10054212
(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(2-phenoxyethoxycarbonyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;2-phenoxyethyl carbonochloridate
CID 159145922
(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
N-[3-(1-aminoethenylamino)propyl]-3-[4-[3-[1-[3-[3-(1-aminoethenylamino)propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide
CID 121306066

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (CID 59869763) is (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is C=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OCC3CCCC3)CC2)C1C(=O)O.
What is the InChIKey of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is IJRXPFWPFVBJOB-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H33N5O6/c1-14(22)23-8-4-7-16-17(19(28)29)26(18(16)27)20(30)24-9-11-25(12-10-24)21(31)32-13-15-5-2-3-6-15/h15-17,23H,1-13,22H2,(H,28,29)/t16-,17?/m1/s1.
What are the key properties of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 59869763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).