(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C26H31FN4O3S — CID 11533373

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C(C)(C)O
InChIInChI=1S/C26H31FN4O3S/c1-15(28-4)23(32)30-22(26(2,3)34)25(33)31-13-7-10-21(31)24-29-20(14-35-24)18-11-12-19(27)17-9-6-5-8-16(17)18/h5-6,8-9,11-12,14-15,21-22,28,34H,7,10,13H2,1-4H3,(H,30,32)/t15-,21-,22+/m0/s1
InChIKeyPHDGANBHCQSIER-UZQPLGKSSA-N
MW498.62 g/mol
LogP3.63
Rot. Bonds7

About (2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 11533373) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID11533373
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C(C)(C)O
InChIInChI=1S/C26H31FN4O3S/c1-15(28-4)23(32)30-22(26(2,3)34)25(33)31-13-7-10-21(31)24-29-20(14-35-24)18-11-12-19(27)17-9-6-5-8-16(17)18/h5-6,8-9,11-12,14-15,21-22,28,34H,7,10,13H2,1-4H3,(H,30,32)/t15-,21-,22+/m0/s1
InChIKeyPHDGANBHCQSIER-UZQPLGKSSA-N
XLogP3.63
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 11533373) is (2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C(C)(C)O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is PHDGANBHCQSIER-UZQPLGKSSA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-15(28-4)23(32)30-22(26(2,3)34)25(33)31-13-7-10-21(31)24-29-20(14-35-24)18-11-12-19(27)17-9-6-5-8-16(17)18/h5-6,8-9,11-12,14-15,21-22,28,34H,7,10,13H2,1-4H3,(H,30,32)/t15-,21-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 498.62 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 11533373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).