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

C29H35FN4O2S — CID 46884021

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)cccc2s1)C1CCCCC1
InChIInChI=1S/C29H35FN4O2S/c1-18(31-2)27(35)32-25(20-8-4-3-5-9-20)29(36)34-17-7-11-23(34)28-33-26-22(10-6-12-24(26)37-28)19-13-15-21(30)16-14-19/h6,10,12-16,18,20,23,25,31H,3-5,7-9,11,17H2,1-2H3,(H,32,35)/t18-,23-,25-/m0/s1
InChIKeyZAVJGZJOAOWWTO-WYRQLCSISA-N
MW522.69 g/mol
LogP5.44
Rot. Bonds7

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

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 46884021) has the molecular formula C29H35FN4O2S and a molecular weight of 522.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID46884021
Molecular FormulaC29H35FN4O2S
Molecular Weight522.69 g/mol
Exact Mass522.25
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)cccc2s1)C1CCCCC1
InChIInChI=1S/C29H35FN4O2S/c1-18(31-2)27(35)32-25(20-8-4-3-5-9-20)29(36)34-17-7-11-23(34)28-33-26-22(10-6-12-24(26)37-28)19-13-15-21(30)16-14-19/h6,10,12-16,18,20,23,25,31H,3-5,7-9,11,17H2,1-2H3,(H,32,35)/t18-,23-,25-/m0/s1
InChIKeyZAVJGZJOAOWWTO-WYRQLCSISA-N
XLogP5.44
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 46884021) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)cccc2s1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is ZAVJGZJOAOWWTO-WYRQLCSISA-N. The full InChI is InChI=1S/C29H35FN4O2S/c1-18(31-2)27(35)32-25(20-8-4-3-5-9-20)29(36)34-17-7-11-23(34)28-33-26-22(10-6-12-24(26)37-28)19-13-15-21(30)16-14-19/h6,10,12-16,18,20,23,25,31H,3-5,7-9,11,17H2,1-2H3,(H,32,35)/t18-,23-,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 522.69 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 46884021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).