(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid

C24H27N3O3S — CID 54539852

IUPAC(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)N[C@@H](CC(=O)O)Cc2csc3ccccc23)cc1
InChIInChI=1S/C24H27N3O3S/c25-24(26)17-11-9-16(10-12-17)5-1-4-8-22(28)27-19(14-23(29)30)13-18-15-31-21-7-3-2-6-20(18)21/h2-3,6-7,9-12,15,19H,1,4-5,8,13-14H2,(H3,25,26)(H,27,28)(H,29,30)/t19-/m1/s1
InChIKeyZCJPWLCWYVDQEV-LJQANCHMSA-N
MW437.57 g/mol
LogP4.10
Rot. Bonds11

About (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid

(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid (PubChem CID 54539852) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid
PubChem CID54539852
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)N[C@@H](CC(=O)O)Cc2csc3ccccc23)cc1
InChIInChI=1S/C24H27N3O3S/c25-24(26)17-11-9-16(10-12-17)5-1-4-8-22(28)27-19(14-23(29)30)13-18-15-31-21-7-3-2-6-20(18)21/h2-3,6-7,9-12,15,19H,1,4-5,8,13-14H2,(H3,25,26)(H,27,28)(H,29,30)/t19-/m1/s1
InChIKeyZCJPWLCWYVDQEV-LJQANCHMSA-N
XLogP4.10
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]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

3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
CID 19757318
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
CID 19431773
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid
CID 166792223
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid
CID 57282907
(3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 54183570
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 19757362
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
CID 66874111

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid?
The IUPAC name of (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid (CID 54539852) is (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid.
What is the SMILES notation for (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid?
The canonical SMILES for (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid is [H]/N=C(\N)c1ccc(CCCCC(=O)N[C@@H](CC(=O)O)Cc2csc3ccccc23)cc1.
What is the InChIKey of (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid?
The InChIKey is ZCJPWLCWYVDQEV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27N3O3S/c25-24(26)17-11-9-16(10-12-17)5-1-4-8-22(28)27-19(14-23(29)30)13-18-15-31-21-7-3-2-6-20(18)21/h2-3,6-7,9-12,15,19H,1,4-5,8,13-14H2,(H3,25,26)(H,27,28)(H,29,30)/t19-/m1/s1.
What are the key properties of (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid?
(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid has a molecular weight of 437.57 g/mol, XLogP of 4.10, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid is sourced from PubChem (CID 54539852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).