(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide

C36H53N3O4S — CID 157337093

IUPAC(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C36H53N3O4S/c1-5-9-31(40)21-29(23-35-38-32-14-12-28(25(2)3)22-34(32)44-35)36(42)37-30(20-27-10-7-6-8-11-27)13-15-33(41)26(4)24-39-16-18-43-19-17-39/h12,14,22,25,27,29-30H,4-11,13,15-21,23-24H2,1-3H3,(H,37,42)/t29-,30+/m0/s1
InChIKeyGOIJCNXYHQYYKV-XZWHSSHBSA-N
MW623.90 g/mol
LogP7.03
Rot. Bonds17

About (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide

(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide (PubChem CID 157337093) has the molecular formula C36H53N3O4S and a molecular weight of 623.90 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
PubChem CID157337093
Molecular FormulaC36H53N3O4S
Molecular Weight623.90 g/mol
Exact Mass623.38
IUPAC Name(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C36H53N3O4S/c1-5-9-31(40)21-29(23-35-38-32-14-12-28(25(2)3)22-34(32)44-35)36(42)37-30(20-27-10-7-6-8-11-27)13-15-33(41)26(4)24-39-16-18-43-19-17-39/h12,14,22,25,27,29-30H,4-11,13,15-21,23-24H2,1-3H3,(H,37,42)/t29-,30+/m0/s1
InChIKeyGOIJCNXYHQYYKV-XZWHSSHBSA-N
XLogP7.03
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.90
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?
The IUPAC name of (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide (CID 157337093) is (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?
The canonical SMILES for (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide is C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1.
What is the InChIKey of (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?
The InChIKey is GOIJCNXYHQYYKV-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H53N3O4S/c1-5-9-31(40)21-29(23-35-38-32-14-12-28(25(2)3)22-34(32)44-35)36(42)37-30(20-27-10-7-6-8-11-27)13-15-33(41)26(4)24-39-16-18-43-19-17-39/h12,14,22,25,27,29-30H,4-11,13,15-21,23-24H2,1-3H3,(H,37,42)/t29-,30+/m0/s1.
What are the key properties of (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?
(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide has a molecular weight of 623.90 g/mol, XLogP of 7.03, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide is sourced from PubChem (CID 157337093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).