(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide

C30H31N3O2S — CID 159501592

IUPAC(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)c1ccccc1
InChIInChI=1S/C30H31N3O2S/c1-3-20(2)28(34)31-26(22-14-8-5-9-15-22)30(35)33-19-11-17-24(33)29-32-27-23(16-10-18-25(27)36-29)21-12-6-4-7-13-21/h4-10,12-16,18,20,24,26H,3,11,17,19H2,1-2H3,(H,31,34)/t20-,24+,26+/m1/s1
InChIKeyIALKGWWCZUMYKU-PSUQPPDWSA-N
MW497.66 g/mol
LogP6.53
Rot. Bonds7

About (2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide

(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 159501592) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is (2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide
PubChem CID159501592
Molecular FormulaC30H31N3O2S
Molecular Weight497.66 g/mol
Exact Mass497.21
IUPAC Name(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)c1ccccc1
InChIInChI=1S/C30H31N3O2S/c1-3-20(2)28(34)31-26(22-14-8-5-9-15-22)30(35)33-19-11-17-24(33)29-32-27-23(16-10-18-25(27)36-29)21-12-6-4-7-13-21/h4-10,12-16,18,20,24,26H,3,11,17,19H2,1-2H3,(H,31,34)/t20-,24+,26+/m1/s1
InChIKeyIALKGWWCZUMYKU-PSUQPPDWSA-N
XLogP6.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 44820627
N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111873
[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide
CID 58294258
1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 88934791
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide
CID 53247022
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide
CID 58294283
3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
CID 53247023

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide?
The IUPAC name of (2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide (CID 159501592) is (2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide.
What is the SMILES notation for (2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide?
The canonical SMILES for (2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)c1ccccc1.
What is the InChIKey of (2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide?
The InChIKey is IALKGWWCZUMYKU-PSUQPPDWSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-3-20(2)28(34)31-26(22-14-8-5-9-15-22)30(35)33-19-11-17-24(33)29-32-27-23(16-10-18-25(27)36-29)21-12-6-4-7-13-21/h4-10,12-16,18,20,24,26H,3,11,17,19H2,1-2H3,(H,31,34)/t20-,24+,26+/m1/s1.
What are the key properties of (2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide?
(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide has a molecular weight of 497.66 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 159501592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).