Eluxadoline

Name: Eluxadoline — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₂H₃₅N₅O₅ — CID 11250029

💊View drug profile → eluxadoline

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid

SMILESCOc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O

InChIInChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1

InChIKeyQFNHIDANIVGXPE-FNZWTVRRSA-N

MW569.66 g/mol

LogP4.16

Rot. Bonds11

About Eluxadoline

Eluxadoline (PubChem CID 11250029) has the molecular formula C₃₂H₃₅N₅O₅ and a molecular weight of 569.66 g/mol. Its IUPAC name is 5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name	Eluxadoline
PubChem CID	11250029
Molecular Formula	C₃₂H₃₅N₅O₅
Molecular Weight	569.66 g/mol
Exact Mass	569.26
IUPAC Name	5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
SMILES	COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChI	InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1
InChIKey	QFNHIDANIVGXPE-FNZWTVRRSA-N
XLogP	4.16
TPSA	164.63 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Eluxadoline?

The IUPAC name of Eluxadoline (CID 11250029) is 5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid.

What is the SMILES notation for Eluxadoline?

The canonical SMILES for Eluxadoline is COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O.

What is the InChIKey of Eluxadoline?

The InChIKey is QFNHIDANIVGXPE-FNZWTVRRSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1.

What are the key properties of Eluxadoline?

Eluxadoline has a molecular weight of 569.66 g/mol, XLogP of 4.16, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Eluxadoline is sourced from PubChem (CID 11250029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: E · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 11250029 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 5001 — approved-drug record (CC BY-SA 4.0)

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