Cathepsin Inhibitor, Column 5 Row 3

C32H33N5O4 — CID 71463536

IUPACN-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]quinoline-2-carboxamide
SMILESCC(C)[C@@H](C(=O)NC(C)C(=O)CNC(=O)CC1=CC(=CC=C1)C2=CC=CC=N2)NC(=O)C3=NC4=CC=CC=C4C=C3
InChIInChI=1S/C32H33N5O4/c1-20(2)30(37-31(40)27-15-14-23-10-4-5-13-26(23)36-27)32(41)35-21(3)28(38)19-34-29(39)18-22-9-8-11-24(17-22)25-12-6-7-16-33-25/h4-17,20-21,30H,18-19H2,1-3H3,(H,34,39)(H,35,41)(H,37,40)/t21?,30-/m0/s1
InChIKeyYIQBVWDVYGNREK-LOGQOBJBSA-N
MW551.60 g/mol
LogP4.20
Rot. Bonds11

About Cathepsin Inhibitor, Column 5 Row 3

Cathepsin Inhibitor, Column 5 Row 3 (PubChem CID 71463536) has the molecular formula C32H33N5O4 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameCathepsin Inhibitor, Column 5 Row 3
PubChem CID71463536
Molecular FormulaC32H33N5O4
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]quinoline-2-carboxamide
SMILESCC(C)[C@@H](C(=O)NC(C)C(=O)CNC(=O)CC1=CC(=CC=C1)C2=CC=CC=N2)NC(=O)C3=NC4=CC=CC=C4C=C3
InChIInChI=1S/C32H33N5O4/c1-20(2)30(37-31(40)27-15-14-23-10-4-5-13-26(23)36-27)32(41)35-21(3)28(38)19-34-29(39)18-22-9-8-11-24(17-22)25-12-6-7-16-33-25/h4-17,20-21,30H,18-19H2,1-3H3,(H,34,39)(H,35,41)(H,37,40)/t21?,30-/m0/s1
InChIKeyYIQBVWDVYGNREK-LOGQOBJBSA-N
XLogP4.20
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity911

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Cathepsin Inhibitor, Column 5 Row 3?
The IUPAC name of Cathepsin Inhibitor, Column 5 Row 3 (CID 71463536) is N-[(2S)-3-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]butan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for Cathepsin Inhibitor, Column 5 Row 3?
The canonical SMILES for Cathepsin Inhibitor, Column 5 Row 3 is CC(C)[C@@H](C(=O)NC(C)C(=O)CNC(=O)CC1=CC(=CC=C1)C2=CC=CC=N2)NC(=O)C3=NC4=CC=CC=C4C=C3.
What is the InChIKey of Cathepsin Inhibitor, Column 5 Row 3?
The InChIKey is YIQBVWDVYGNREK-LOGQOBJBSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-20(2)30(37-31(40)27-15-14-23-10-4-5-13-26(23)36-27)32(41)35-21(3)28(38)19-34-29(39)18-22-9-8-11-24(17-22)25-12-6-7-16-33-25/h4-17,20-21,30H,18-19H2,1-3H3,(H,34,39)(H,35,41)(H,37,40)/t21?,30-/m0/s1.
What are the key properties of Cathepsin Inhibitor, Column 5 Row 3?
Cathepsin Inhibitor, Column 5 Row 3 has a molecular weight of 551.60 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Cathepsin Inhibitor, Column 5 Row 3 is sourced from PubChem (CID 71463536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).