(2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C25H33ClN4O2S — CID 58678798

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc(Cl)c2)cs1)C1CCCCC1
InChIInChI=1S/C25H33ClN4O2S/c1-16(27-2)23(31)29-22(17-8-4-3-5-9-17)25(32)30-13-7-12-21(30)24-28-20(15-33-24)18-10-6-11-19(26)14-18/h6,10-11,14-17,21-22,27H,3-5,7-9,12-13H2,1-2H3,(H,29,31)/t16-,21-,22-/m0/s1
InChIKeyNHKWMZMCMFFQNA-SSKFGXFMSA-N
MW489.09 g/mol
LogP4.80
Rot. Bonds7

About (2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 58678798) has the molecular formula C25H33ClN4O2S and a molecular weight of 489.09 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID58678798
Molecular FormulaC25H33ClN4O2S
Molecular Weight489.09 g/mol
Exact Mass488.20
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc(Cl)c2)cs1)C1CCCCC1
InChIInChI=1S/C25H33ClN4O2S/c1-16(27-2)23(31)29-22(17-8-4-3-5-9-17)25(32)30-13-7-12-21(30)24-28-20(15-33-24)18-10-6-11-19(26)14-18/h6,10-11,14-17,21-22,27H,3-5,7-9,12-13H2,1-2H3,(H,29,31)/t16-,21-,22-/m0/s1
InChIKeyNHKWMZMCMFFQNA-SSKFGXFMSA-N
XLogP4.80
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.09
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 58678798) is (2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc(Cl)c2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is NHKWMZMCMFFQNA-SSKFGXFMSA-N. The full InChI is InChI=1S/C25H33ClN4O2S/c1-16(27-2)23(31)29-22(17-8-4-3-5-9-17)25(32)30-13-7-12-21(30)24-28-20(15-33-24)18-10-6-11-19(26)14-18/h6,10-11,14-17,21-22,27H,3-5,7-9,12-13H2,1-2H3,(H,29,31)/t16-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 489.09 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 58678798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).