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

C35H44FN3O4S — CID 148598991

IUPAC(2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C35H44FN3O4S/c1-5-30(40)19-27(21-34-38-31-12-8-26(23(2)3)20-33(31)44-34)35(42)37-29(18-25-6-9-28(36)10-7-25)11-13-32(41)24(4)22-39-14-16-43-17-15-39/h6-10,12,20,23,27,29H,4-5,11,13-19,21-22H2,1-3H3,(H,37,42)/t27-,29+/m0/s1
InChIKeyNCDJTNSJVLNFBR-LMSSTIIKSA-N
MW621.82 g/mol
LogP6.05
Rot. Bonds16

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

(2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 148598991) has the molecular formula C35H44FN3O4S and a molecular weight of 621.82 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
PubChem CID148598991
Molecular FormulaC35H44FN3O4S
Molecular Weight621.82 g/mol
Exact Mass621.30
IUPAC Name(2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C35H44FN3O4S/c1-5-30(40)19-27(21-34-38-31-12-8-26(23(2)3)20-33(31)44-34)35(42)37-29(18-25-6-9-28(36)10-7-25)11-13-32(41)24(4)22-39-14-16-43-17-15-39/h6-10,12,20,23,27,29H,4-5,11,13-19,21-22H2,1-3H3,(H,37,42)/t27-,29+/m0/s1
InChIKeyNCDJTNSJVLNFBR-LMSSTIIKSA-N
XLogP6.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 56.05
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-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The IUPAC name of (2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 148598991) is (2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The canonical SMILES for (2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is C=C(CN1CCOCC1)C(=O)CC[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1.
What is the InChIKey of (2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The InChIKey is NCDJTNSJVLNFBR-LMSSTIIKSA-N. The full InChI is InChI=1S/C35H44FN3O4S/c1-5-30(40)19-27(21-34-38-31-12-8-26(23(2)3)20-33(31)44-34)35(42)37-29(18-25-6-9-28(36)10-7-25)11-13-32(41)24(4)22-39-14-16-43-17-15-39/h6-10,12,20,23,27,29H,4-5,11,13-19,21-22H2,1-3H3,(H,37,42)/t27-,29+/m0/s1.
What are the key properties of (2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
(2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 621.82 g/mol, XLogP of 6.05, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 148598991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).