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

C19H32N6O5 — CID 59869767

IUPAC(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESC=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)NC(C)(C)C)CC2)C1C(=O)O
InChIInChI=1S/C19H32N6O5/c1-12(20)21-7-5-6-13-14(16(27)28)25(15(13)26)18(30)24-10-8-23(9-11-24)17(29)22-19(2,3)4/h13-14,21H,1,5-11,20H2,2-4H3,(H,22,29)(H,27,28)/t13-,14?/m1/s1
InChIKeyXCEGOQUXQINEIA-KWCCSABGSA-N
MW424.50 g/mol
LogP-0.06
Rot. Bonds6

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

(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 59869767) has the molecular formula C19H32N6O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID59869767
Molecular FormulaC19H32N6O5
Molecular Weight424.50 g/mol
Exact Mass424.24
IUPAC Name(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESC=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)NC(C)(C)C)CC2)C1C(=O)O
InChIInChI=1S/C19H32N6O5/c1-12(20)21-7-5-6-13-14(16(27)28)25(15(13)26)18(30)24-10-8-23(9-11-24)17(29)22-19(2,3)4/h13-14,21H,1,5-11,20H2,2-4H3,(H,22,29)(H,27,28)/t13-,14?/m1/s1
InChIKeyXCEGOQUXQINEIA-KWCCSABGSA-N
XLogP-0.06
TPSA148.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (CID 59869767) is (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is C=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)NC(C)(C)C)CC2)C1C(=O)O.
What is the InChIKey of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is XCEGOQUXQINEIA-KWCCSABGSA-N. The full InChI is InChI=1S/C19H32N6O5/c1-12(20)21-7-5-6-13-14(16(27)28)25(15(13)26)18(30)24-10-8-23(9-11-24)17(29)22-19(2,3)4/h13-14,21H,1,5-11,20H2,2-4H3,(H,22,29)(H,27,28)/t13-,14?/m1/s1.
What are the key properties of (3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
(3R)-3-[3-(1-aminoethenylamino)propyl]-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 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-(tert-butylcarbamoyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 59869767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).