2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

C29H34N4O3 — CID 24872646

IUPAC2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCc1cccc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C29H34N4O3/c1-20-6-5-7-21(2)27(20)28(34)32-25(29(35)36)18-22-9-11-24(12-10-22)33-16-13-23(14-17-33)19-31-26-8-3-4-15-30-26/h3-12,15,23,25H,13-14,16-19H2,1-2H3,(H,30,31)(H,32,34)(H,35,36)
InChIKeyNDLWESRHDAMMJY-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.45
Rot. Bonds9

About 2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (PubChem CID 24872646) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
PubChem CID24872646
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCc1cccc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C29H34N4O3/c1-20-6-5-7-21(2)27(20)28(34)32-25(29(35)36)18-22-9-11-24(12-10-22)33-16-13-23(14-17-33)19-31-26-8-3-4-15-30-26/h3-12,15,23,25H,13-14,16-19H2,1-2H3,(H,30,31)(H,32,34)(H,35,36)
InChIKeyNDLWESRHDAMMJY-UHFFFAOYSA-N
XLogP4.45
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (CID 24872646) is 2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is Cc1cccc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The InChIKey is NDLWESRHDAMMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-20-6-5-7-21(2)27(20)28(34)32-25(29(35)36)18-22-9-11-24(12-10-22)33-16-13-23(14-17-33)19-31-26-8-3-4-15-30-26/h3-12,15,23,25H,13-14,16-19H2,1-2H3,(H,30,31)(H,32,34)(H,35,36).
What are the key properties of 2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 486.62 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 24872646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).