3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid

C31H29N5O4S — CID 67392248

IUPAC3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)ns1)C1CC1
InChIInChI=1S/C31H29N5O4S/c37-27-11-6-16-35(27)26-15-12-21(19-32-26)24-9-4-5-10-25(24)29-33-31(41-34-29)36(23-13-14-23)30(40)22(18-28(38)39)17-20-7-2-1-3-8-20/h1-5,7-10,12,15,19,22-23H,6,11,13-14,16-18H2,(H,38,39)
InChIKeyLUTFOJFPVZXNAY-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.22
Rot. Bonds10

About 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid

3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid (PubChem CID 67392248) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid
PubChem CID67392248
Molecular FormulaC31H29N5O4S
Molecular Weight567.67 g/mol
Exact Mass567.19
IUPAC Name3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)ns1)C1CC1
InChIInChI=1S/C31H29N5O4S/c37-27-11-6-16-35(27)26-15-12-21(19-32-26)24-9-4-5-10-25(24)29-33-31(41-34-29)36(23-13-14-23)30(40)22(18-28(38)39)17-20-7-2-1-3-8-20/h1-5,7-10,12,15,19,22-23H,6,11,13-14,16-18H2,(H,38,39)
InChIKeyLUTFOJFPVZXNAY-UHFFFAOYSA-N
XLogP5.22
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid (CID 67392248) is 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid is O=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)ns1)C1CC1.
What is the InChIKey of 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is LUTFOJFPVZXNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S/c37-27-11-6-16-35(27)26-15-12-21(19-32-26)24-9-4-5-10-25(24)29-33-31(41-34-29)36(23-13-14-23)30(40)22(18-28(38)39)17-20-7-2-1-3-8-20/h1-5,7-10,12,15,19,22-23H,6,11,13-14,16-18H2,(H,38,39).
What are the key properties of 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid?
3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 567.67 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[cyclopropyl-[3-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,2,4-thiadiazol-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67392248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).