(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide

C25H30N4O2S — CID 58678700

IUPAC(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C25H30N4O2S/c1-15(2)22(28-23(30)16(3)26)25(31)29-13-7-12-21(29)24-27-20(14-32-24)19-11-6-9-17-8-4-5-10-18(17)19/h4-6,8-11,14-16,21-22H,7,12-13,26H2,1-3H3,(H,28,30)/t16-,21-,22-/m0/s1
InChIKeyFHISWDLBQHDDLY-SSKFGXFMSA-N
MW450.61 g/mol
LogP4.11
Rot. Bonds6

About (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide (PubChem CID 58678700) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
PubChem CID58678700
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C25H30N4O2S/c1-15(2)22(28-23(30)16(3)26)25(31)29-13-7-12-21(29)24-27-20(14-32-24)19-11-6-9-17-8-4-5-10-18(17)19/h4-6,8-11,14-16,21-22H,7,12-13,26H2,1-3H3,(H,28,30)/t16-,21-,22-/m0/s1
InChIKeyFHISWDLBQHDDLY-SSKFGXFMSA-N
XLogP4.11
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide with MolForge

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Related Compounds

tert-butyl N-[(2S)-3,3-dimethyl-1-[2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 70858291
(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate
CID 158947276
(2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 11684489
(2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide
CID 90051293
(2S,3R)-2-amino-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methylpentan-1-one
CID 58678781
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 90051237
(2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 90051262
(2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 143251702
(2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 58678676
3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
CID 90051292
(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
CID 158895565
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
CID 11408275

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide (CID 58678700) is (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?
The InChIKey is FHISWDLBQHDDLY-SSKFGXFMSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-15(2)22(28-23(30)16(3)26)25(31)29-13-7-12-21(29)24-27-20(14-32-24)19-11-6-9-17-8-4-5-10-18(17)19/h4-6,8-11,14-16,21-22H,7,12-13,26H2,1-3H3,(H,28,30)/t16-,21-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide has a molecular weight of 450.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 58678700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).