2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid

C30H32N4O5 — CID 69078805

IUPAC2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
SMILESCCc1cc(C(C)=O)cc(C)c1C(=O)NC(Cc1ccc(C2=NC(CNc3ccccn3)CO2)cc1)C(=O)O
InChIInChI=1S/C30H32N4O5/c1-4-21-15-23(19(3)35)13-18(2)27(21)28(36)34-25(30(37)38)14-20-8-10-22(11-9-20)29-33-24(17-39-29)16-32-26-7-5-6-12-31-26/h5-13,15,24-25H,4,14,16-17H2,1-3H3,(H,31,32)(H,34,36)(H,37,38)
InChIKeyIBMWAGSNLOALPS-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.84
Rot. Bonds11

About 2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid

2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid (PubChem CID 69078805) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
PubChem CID69078805
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
SMILESCCc1cc(C(C)=O)cc(C)c1C(=O)NC(Cc1ccc(C2=NC(CNc3ccccn3)CO2)cc1)C(=O)O
InChIInChI=1S/C30H32N4O5/c1-4-21-15-23(19(3)35)13-18(2)27(21)28(36)34-25(30(37)38)14-20-8-10-22(11-9-20)29-33-24(17-39-29)16-32-26-7-5-6-12-31-26/h5-13,15,24-25H,4,14,16-17H2,1-3H3,(H,31,32)(H,34,36)(H,37,38)
InChIKeyIBMWAGSNLOALPS-UHFFFAOYSA-N
XLogP3.84
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid (CID 69078805) is 2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid is CCc1cc(C(C)=O)cc(C)c1C(=O)NC(Cc1ccc(C2=NC(CNc3ccccn3)CO2)cc1)C(=O)O.
What is the InChIKey of 2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
The InChIKey is IBMWAGSNLOALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-4-21-15-23(19(3)35)13-18(2)27(21)28(36)34-25(30(37)38)14-20-8-10-22(11-9-20)29-33-24(17-39-29)16-32-26-7-5-6-12-31-26/h5-13,15,24-25H,4,14,16-17H2,1-3H3,(H,31,32)(H,34,36)(H,37,38).
What are the key properties of 2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid?
2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid has a molecular weight of 528.61 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-2-ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 69078805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).