2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid

C30H34N4O4S — CID 56645666

IUPAC2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid
SMILESCC(C)[C@H]1CCCCN(c2nc(-c3ccccc3-c3ccc(N4CCCC4=O)nc3)cs2)C(=O)[C@H]1CC(=O)O
InChIInChI=1S/C30H34N4O4S/c1-19(2)21-8-5-6-14-34(29(38)24(21)16-28(36)37)30-32-25(18-39-30)23-10-4-3-9-22(23)20-12-13-26(31-17-20)33-15-7-11-27(33)35/h3-4,9-10,12-13,17-19,21,24H,5-8,11,14-16H2,1-2H3,(H,36,37)/t21-,24+/m1/s1
InChIKeyAORMPLXRPZFJGX-QPPBQGQZSA-N
MW546.69 g/mol
LogP5.88
Rot. Bonds7

About 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid

2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid (PubChem CID 56645666) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid
PubChem CID56645666
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid
SMILESCC(C)[C@H]1CCCCN(c2nc(-c3ccccc3-c3ccc(N4CCCC4=O)nc3)cs2)C(=O)[C@H]1CC(=O)O
InChIInChI=1S/C30H34N4O4S/c1-19(2)21-8-5-6-14-34(29(38)24(21)16-28(36)37)30-32-25(18-39-30)23-10-4-3-9-22(23)20-12-13-26(31-17-20)33-15-7-11-27(33)35/h3-4,9-10,12-13,17-19,21,24H,5-8,11,14-16H2,1-2H3,(H,36,37)/t21-,24+/m1/s1
InChIKeyAORMPLXRPZFJGX-QPPBQGQZSA-N
XLogP5.88
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic 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 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid (CID 56645666) is 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid is CC(C)[C@H]1CCCCN(c2nc(-c3ccccc3-c3ccc(N4CCCC4=O)nc3)cs2)C(=O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid?
The InChIKey is AORMPLXRPZFJGX-QPPBQGQZSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-19(2)21-8-5-6-14-34(29(38)24(21)16-28(36)37)30-32-25(18-39-30)23-10-4-3-9-22(23)20-12-13-26(31-17-20)33-15-7-11-27(33)35/h3-4,9-10,12-13,17-19,21,24H,5-8,11,14-16H2,1-2H3,(H,36,37)/t21-,24+/m1/s1.
What are the key properties of 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid?
2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid has a molecular weight of 546.69 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid is sourced from PubChem (CID 56645666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).