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

C33H37N5O4 — CID 69080418

IUPAC2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(-c2ncco2)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C33H37N5O4/c1-3-25-20-26(32-35-14-17-42-32)18-22(2)30(25)31(39)37-28(33(40)41)19-23-7-9-27(10-8-23)38-15-11-24(12-16-38)21-36-29-6-4-5-13-34-29/h4-10,13-14,17-18,20,24,28H,3,11-12,15-16,19,21H2,1-2H3,(H,34,36)(H,37,39)(H,40,41)
InChIKeyZMQNNNULRBJPRX-UHFFFAOYSA-N
MW567.69 g/mol
LogP5.36
Rot. Bonds11

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

2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (PubChem CID 69080418) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
PubChem CID69080418
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(-c2ncco2)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C33H37N5O4/c1-3-25-20-26(32-35-14-17-42-32)18-22(2)30(25)31(39)37-28(33(40)41)19-23-7-9-27(10-8-23)38-15-11-24(12-16-38)21-36-29-6-4-5-13-34-29/h4-10,13-14,17-18,20,24,28H,3,11-12,15-16,19,21H2,1-2H3,(H,34,36)(H,37,39)(H,40,41)
InChIKeyZMQNNNULRBJPRX-UHFFFAOYSA-N
XLogP5.36
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (CID 69080418) is 2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is CCc1cc(-c2ncco2)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The InChIKey is ZMQNNNULRBJPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-3-25-20-26(32-35-14-17-42-32)18-22(2)30(25)31(39)37-28(33(40)41)19-23-7-9-27(10-8-23)38-15-11-24(12-16-38)21-36-29-6-4-5-13-34-29/h4-10,13-14,17-18,20,24,28H,3,11-12,15-16,19,21H2,1-2H3,(H,34,36)(H,37,39)(H,40,41).
What are the key properties of 2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 567.69 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-methyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69080418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).