(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid

C23H34N4O5 — CID 95390853

IUPAC(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(C[C@@H](CN1CCN(CCN2CCCC2)CC1)C(=O)O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H34N4O5/c28-22(24-19-3-4-20-21(16-19)32-14-13-31-20)15-18(23(29)30)17-27-11-9-26(10-12-27)8-7-25-5-1-2-6-25/h3-4,16,18H,1-2,5-15,17H2,(H,24,28)(H,29,30)/t18-/m0/s1
InChIKeyKXQIDEDTLDQZEM-SFHVURJKSA-N
MW446.55 g/mol
LogP1.20
Rot. Bonds9

About (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid

(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid (PubChem CID 95390853) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
PubChem CID95390853
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Name(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(C[C@@H](CN1CCN(CCN2CCCC2)CC1)C(=O)O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H34N4O5/c28-22(24-19-3-4-20-21(16-19)32-14-13-31-20)15-18(23(29)30)17-27-11-9-26(10-12-27)8-7-25-5-1-2-6-25/h3-4,16,18H,1-2,5-15,17H2,(H,24,28)(H,29,30)/t18-/m0/s1
InChIKeyKXQIDEDTLDQZEM-SFHVURJKSA-N
XLogP1.20
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369049
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 52996810
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388581
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 95391850
(2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 96557064
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 95391849
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 704893
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95859297
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942469
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30957498

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid?
The IUPAC name of (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid (CID 95390853) is (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid.
What is the SMILES notation for (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid?
The canonical SMILES for (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid is O=C(C[C@@H](CN1CCN(CCN2CCCC2)CC1)C(=O)O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid?
The InChIKey is KXQIDEDTLDQZEM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H34N4O5/c28-22(24-19-3-4-20-21(16-19)32-14-13-31-20)15-18(23(29)30)17-27-11-9-26(10-12-27)8-7-25-5-1-2-6-25/h3-4,16,18H,1-2,5-15,17H2,(H,24,28)(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid?
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid has a molecular weight of 446.55 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 95390853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).