4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid

C29H32FN3O3 — CID 143477208

IUPAC4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESNC(CC(=O)NC1(c2cccc(C3=CN=CC4CC34)c2)CCC(C(=O)O)CC1)Cc1ccccc1F
InChIInChI=1S/C29H32FN3O3/c30-26-7-2-1-4-20(26)13-23(31)15-27(34)33-29(10-8-18(9-11-29)28(35)36)22-6-3-5-19(12-22)25-17-32-16-21-14-24(21)25/h1-7,12,16-18,21,23-24H,8-11,13-15,31H2,(H,33,34)(H,35,36)
InChIKeyUZKZRCWZPLUTFB-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.43
Rot. Bonds8

About 4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid

4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 143477208) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID143477208
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESNC(CC(=O)NC1(c2cccc(C3=CN=CC4CC34)c2)CCC(C(=O)O)CC1)Cc1ccccc1F
InChIInChI=1S/C29H32FN3O3/c30-26-7-2-1-4-20(26)13-23(31)15-27(34)33-29(10-8-18(9-11-29)28(35)36)22-6-3-5-19(12-22)25-17-32-16-21-14-24(21)25/h1-7,12,16-18,21,23-24H,8-11,13-15,31H2,(H,33,34)(H,35,36)
InChIKeyUZKZRCWZPLUTFB-UHFFFAOYSA-N
XLogP4.43
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid (CID 143477208) is 4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid is NC(CC(=O)NC1(c2cccc(C3=CN=CC4CC34)c2)CCC(C(=O)O)CC1)Cc1ccccc1F.
What is the InChIKey of 4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is UZKZRCWZPLUTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3/c30-26-7-2-1-4-20(26)13-23(31)15-27(34)33-29(10-8-18(9-11-29)28(35)36)22-6-3-5-19(12-22)25-17-32-16-21-14-24(21)25/h1-7,12,16-18,21,23-24H,8-11,13-15,31H2,(H,33,34)(H,35,36).
What are the key properties of 4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid?
4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 489.59 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-4-(2-fluorophenyl)butanoyl]amino]-4-[3-(3-azabicyclo[4.1.0]hepta-2,4-dien-5-yl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143477208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).