methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate

C17H28N6O5 — CID 59869878

IUPACmethyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate
SMILESC=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OC)CC2)C1C(=O)NC
InChIInChI=1S/C17H28N6O5/c1-11(18)20-6-4-5-12-13(14(24)19-2)23(15(12)25)16(26)21-7-9-22(10-8-21)17(27)28-3/h12-13,20H,1,4-10,18H2,2-3H3,(H,19,24)/t12-,13?/m1/s1
InChIKeyYITVEDBPYRBVBB-PZORYLMUSA-N
MW396.45 g/mol
LogP-1.14
Rot. Bonds6

About methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate

methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 59869878) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate
PubChem CID59869878
Molecular FormulaC17H28N6O5
Molecular Weight396.45 g/mol
Exact Mass396.21
IUPAC Namemethyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate
SMILESC=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OC)CC2)C1C(=O)NC
InChIInChI=1S/C17H28N6O5/c1-11(18)20-6-4-5-12-13(14(24)19-2)23(15(12)25)16(26)21-7-9-22(10-8-21)17(27)28-3/h12-13,20H,1,4-10,18H2,2-3H3,(H,19,24)/t12-,13?/m1/s1
InChIKeyYITVEDBPYRBVBB-PZORYLMUSA-N
XLogP-1.14
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(cyclopentylmethoxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 59869763
(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
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
ethyl 4-(methylcarbamoyl)piperidine-1-carboxylate
CID 60637131
3-methylbutan-2-yl 4-[(3R)-3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869768
3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 20715730
methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate
CID 70083043
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
ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108943286

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate (CID 59869878) is methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate is C=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OC)CC2)C1C(=O)NC.
What is the InChIKey of methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is YITVEDBPYRBVBB-PZORYLMUSA-N. The full InChI is InChI=1S/C17H28N6O5/c1-11(18)20-6-4-5-12-13(14(24)19-2)23(15(12)25)16(26)21-7-9-22(10-8-21)17(27)28-3/h12-13,20H,1,4-10,18H2,2-3H3,(H,19,24)/t12-,13?/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate?
methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[3-(1-aminoethenylamino)propyl]-2-(methylcarbamoyl)-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59869878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).