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

C30H36N4O3 — CID 24873110

IUPAC2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCCc1cccc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C30H36N4O3/c1-3-24-8-6-7-21(2)28(24)29(35)33-26(30(36)37)19-22-10-12-25(13-11-22)34-17-14-23(15-18-34)20-32-27-9-4-5-16-31-27/h4-13,16,23,26H,3,14-15,17-20H2,1-2H3,(H,31,32)(H,33,35)(H,36,37)
InChIKeyLPTIVJHXKJOFOH-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.71
Rot. Bonds10

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

2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (PubChem CID 24873110) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
PubChem CID24873110
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCCc1cccc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C30H36N4O3/c1-3-24-8-6-7-21(2)28(24)29(35)33-26(30(36)37)19-22-10-12-25(13-11-22)34-17-14-23(15-18-34)20-32-27-9-4-5-16-31-27/h4-13,16,23,26H,3,14-15,17-20H2,1-2H3,(H,31,32)(H,33,35)(H,36,37)
InChIKeyLPTIVJHXKJOFOH-UHFFFAOYSA-N
XLogP4.71
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.71
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-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (CID 24873110) is 2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is CCc1cccc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The InChIKey is LPTIVJHXKJOFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-3-24-8-6-7-21(2)28(24)29(35)33-26(30(36)37)19-22-10-12-25(13-11-22)34-17-14-23(15-18-34)20-32-27-9-4-5-16-31-27/h4-13,16,23,26H,3,14-15,17-20H2,1-2H3,(H,31,32)(H,33,35)(H,36,37).
What are the key properties of 2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 500.64 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 24873110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).