2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid

C30H33N3O4 — CID 45138479

IUPAC2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid
SMILESCC(C)(C)NC(=O)c1ccc(-c2cncc(CC(=O)O)c2)c(CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C30H33N3O4/c1-30(2,3)32-28(36)23-11-12-26(24-13-21(14-27(34)35)16-31-17-24)25(15-23)19-33(29(37)22-9-10-22)18-20-7-5-4-6-8-20/h4-8,11-13,15-17,22H,9-10,14,18-19H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyXZBUOLJEKMMBKM-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.84
Rot. Bonds9

About 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid

2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 45138479) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID45138479
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid
SMILESCC(C)(C)NC(=O)c1ccc(-c2cncc(CC(=O)O)c2)c(CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C30H33N3O4/c1-30(2,3)32-28(36)23-11-12-26(24-13-21(14-27(34)35)16-31-17-24)25(15-23)19-33(29(37)22-9-10-22)18-20-7-5-4-6-8-20/h4-8,11-13,15-17,22H,9-10,14,18-19H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyXZBUOLJEKMMBKM-UHFFFAOYSA-N
XLogP4.84
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid (CID 45138479) is 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid is CC(C)(C)NC(=O)c1ccc(-c2cncc(CC(=O)O)c2)c(CN(Cc2ccccc2)C(=O)C2CC2)c1.
What is the InChIKey of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is XZBUOLJEKMMBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-30(2,3)32-28(36)23-11-12-26(24-13-21(14-27(34)35)16-31-17-24)25(15-23)19-33(29(37)22-9-10-22)18-20-7-5-4-6-8-20/h4-8,11-13,15-17,22H,9-10,14,18-19H2,1-3H3,(H,32,36)(H,34,35).
What are the key properties of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid?
2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 499.61 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 45138479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).