(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide

C34H43N3O4S — CID 149028883

IUPAC(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1
InChIInChI=1S/C34H43N3O4S/c1-4-25-11-13-30-32(20-25)42-33(36-30)22-27(21-29(38)5-2)34(40)35-28(19-26-9-7-6-8-10-26)12-14-31(39)24(3)23-37-15-17-41-18-16-37/h6-11,13,20,27-28H,3-5,12,14-19,21-23H2,1-2H3,(H,35,40)/t27-,28+/m0/s1
InChIKeyQEYLDBRVWJOXHA-WUFINQPMSA-N
MW589.80 g/mol
LogP5.35
Rot. Bonds16

About (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide

(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide (PubChem CID 149028883) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide
PubChem CID149028883
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC Name(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1
InChIInChI=1S/C34H43N3O4S/c1-4-25-11-13-30-32(20-25)42-33(36-30)22-27(21-29(38)5-2)34(40)35-28(19-26-9-7-6-8-10-26)12-14-31(39)24(3)23-37-15-17-41-18-16-37/h6-11,13,20,27-28H,3-5,12,14-19,21-23H2,1-2H3,(H,35,40)/t27-,28+/m0/s1
InChIKeyQEYLDBRVWJOXHA-WUFINQPMSA-N
XLogP5.35
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 55.35
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)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide?
The IUPAC name of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide (CID 149028883) is (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide.
What is the SMILES notation for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide?
The canonical SMILES for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide is C=C(CN1CCOCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1.
What is the InChIKey of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide?
The InChIKey is QEYLDBRVWJOXHA-WUFINQPMSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-4-25-11-13-30-32(20-25)42-33(36-30)22-27(21-29(38)5-2)34(40)35-28(19-26-9-7-6-8-10-26)12-14-31(39)24(3)23-37-15-17-41-18-16-37/h6-11,13,20,27-28H,3-5,12,14-19,21-23H2,1-2H3,(H,35,40)/t27-,28+/m0/s1.
What are the key properties of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide?
(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide has a molecular weight of 589.80 g/mol, XLogP of 5.35, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide is sourced from PubChem (CID 149028883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).