(2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

C34H49N3O4S — CID 147300678

IUPAC(2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1
InChIInChI=1S/C34H49N3O4S/c1-5-28(38)19-27(21-33-35-30-12-11-26(23(2)3)20-32(30)42-33)34(40)36-29(25-9-7-6-8-10-25)13-14-31(39)24(4)22-37-15-17-41-18-16-37/h11-12,20,23,25,27,29H,4-10,13-19,21-22H2,1-3H3,(H,36,40)/t27-,29+/m0/s1
InChIKeyCWAFXQNIRSDNQA-LMSSTIIKSA-N
MW595.85 g/mol
LogP6.25
Rot. Bonds15

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

(2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 147300678) has the molecular formula C34H49N3O4S and a molecular weight of 595.85 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
PubChem CID147300678
Molecular FormulaC34H49N3O4S
Molecular Weight595.85 g/mol
Exact Mass595.34
IUPAC Name(2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1
InChIInChI=1S/C34H49N3O4S/c1-5-28(38)19-27(21-33-35-30-12-11-26(23(2)3)20-32(30)42-33)34(40)36-29(25-9-7-6-8-10-25)13-14-31(39)24(4)22-37-15-17-41-18-16-37/h11-12,20,23,25,27,29H,4-10,13-19,21-22H2,1-3H3,(H,36,40)/t27-,29+/m0/s1
InChIKeyCWAFXQNIRSDNQA-LMSSTIIKSA-N
XLogP6.25
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.85
LogP ≤ 56.25
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-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 147300678) is (2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-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-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is C=C(CN1CCOCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The InChIKey is CWAFXQNIRSDNQA-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H49N3O4S/c1-5-28(38)19-27(21-33-35-30-12-11-26(23(2)3)20-32(30)42-33)34(40)36-29(25-9-7-6-8-10-25)13-14-31(39)24(4)22-37-15-17-41-18-16-37/h11-12,20,23,25,27,29H,4-10,13-19,21-22H2,1-3H3,(H,36,40)/t27-,29+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
(2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 595.85 g/mol, XLogP of 6.25, 15 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-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 147300678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).