(2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

C34H51N3O4S — CID 152952339

IUPAC(2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)CCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C34H51N3O4S/c1-4-28(38)21-27(23-33-35-31-14-12-26(24(2)3)22-32(31)42-33)34(40)36-30(25-9-6-5-7-10-25)15-13-29(39)11-8-16-37-17-19-41-20-18-37/h12,14,22,24-25,27,30H,4-11,13,15-21,23H2,1-3H3,(H,36,40)/t27-,30+/m0/s1
InChIKeyUOYGYPREJOLIDY-BHBYDHKZSA-N
MW597.87 g/mol
LogP6.47
Rot. Bonds16

About (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

(2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 152952339) has the molecular formula C34H51N3O4S and a molecular weight of 597.87 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
PubChem CID152952339
Molecular FormulaC34H51N3O4S
Molecular Weight597.87 g/mol
Exact Mass597.36
IUPAC Name(2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)CCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C34H51N3O4S/c1-4-28(38)21-27(23-33-35-31-14-12-26(24(2)3)22-32(31)42-33)34(40)36-30(25-9-6-5-7-10-25)15-13-29(39)11-8-16-37-17-19-41-20-18-37/h12,14,22,24-25,27,30H,4-11,13,15-21,23H2,1-3H3,(H,36,40)/t27-,30+/m0/s1
InChIKeyUOYGYPREJOLIDY-BHBYDHKZSA-N
XLogP6.47
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.87
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 152952339) is (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)CCCN1CCOCC1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The InChIKey is UOYGYPREJOLIDY-BHBYDHKZSA-N. The full InChI is InChI=1S/C34H51N3O4S/c1-4-28(38)21-27(23-33-35-31-14-12-26(24(2)3)22-32(31)42-33)34(40)36-30(25-9-6-5-7-10-25)15-13-29(39)11-8-16-37-17-19-41-20-18-37/h12,14,22,24-25,27,30H,4-11,13,15-21,23H2,1-3H3,(H,36,40)/t27-,30+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
(2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 597.87 g/mol, XLogP of 6.47, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 152952339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).