(2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid

C26H27N3O5 — CID 23764037

IUPAC(2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C26H27N3O5/c30-24(27-22(26(32)33)17-19-5-2-1-3-6-19)21-10-8-20(9-11-21)18-28-12-14-29(15-13-28)25(31)23-7-4-16-34-23/h1-11,16,22H,12-15,17-18H2,(H,27,30)(H,32,33)/t22-/m0/s1
InChIKeyCYRQASCTSKNOTP-QFIPXVFZSA-N
MW461.52 g/mol
LogP2.66
Rot. Bonds8

About (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 23764037) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID23764037
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C26H27N3O5/c30-24(27-22(26(32)33)17-19-5-2-1-3-6-19)21-10-8-20(9-11-21)18-28-12-14-29(15-13-28)25(31)23-7-4-16-34-23/h1-11,16,22H,12-15,17-18H2,(H,27,30)(H,32,33)/t22-/m0/s1
InChIKeyCYRQASCTSKNOTP-QFIPXVFZSA-N
XLogP2.66
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic 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

N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-pentylbenzamide
CID 5170853
(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 124627933
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 37377595
furan-2-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 648203
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974
N-[(1R)-1-(benzenesulfonyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
CID 51858041
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 110807717
2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid
CID 119062464
N-[1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 17433135
N-[(2R)-1-[(1-benzoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 51728586
2-[4-(morpholin-4-ylmethyl)anilino]-3-phenylpropanoic acid
CID 110452254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 23764037) is (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CYRQASCTSKNOTP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N3O5/c30-24(27-22(26(32)33)17-19-5-2-1-3-6-19)21-10-8-20(9-11-21)18-28-12-14-29(15-13-28)25(31)23-7-4-16-34-23/h1-11,16,22H,12-15,17-18H2,(H,27,30)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 461.52 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23764037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).