4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid

C27H39N3O4 — CID 67183596

IUPAC4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid
SMILESNC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCCCC2)C(=O)CCC(=O)O)c1
InChIInChI=1S/C27H39N3O4/c28-27(34)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)30(23)14-13-29(25(31)11-12-26(32)33)18-19-5-2-1-3-6-19/h4,7-8,15,19,22-24H,1-3,5-6,9-14,16-18H2,(H2,28,34)(H,32,33)
InChIKeyXBFBILBCNDSPIR-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.77
Rot. Bonds10

About 4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid

4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid (PubChem CID 67183596) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid
PubChem CID67183596
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid
SMILESNC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCCCC2)C(=O)CCC(=O)O)c1
InChIInChI=1S/C27H39N3O4/c28-27(34)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)30(23)14-13-29(25(31)11-12-26(32)33)18-19-5-2-1-3-6-19/h4,7-8,15,19,22-24H,1-3,5-6,9-14,16-18H2,(H2,28,34)(H,32,33)
InChIKeyXBFBILBCNDSPIR-UHFFFAOYSA-N
XLogP3.77
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid (CID 67183596) is 4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid is NC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCCCC2)C(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is XBFBILBCNDSPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c28-27(34)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)30(23)14-13-29(25(31)11-12-26(32)33)18-19-5-2-1-3-6-19/h4,7-8,15,19,22-24H,1-3,5-6,9-14,16-18H2,(H2,28,34)(H,32,33).
What are the key properties of 4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid?
4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 469.63 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 67183596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).