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

C34H51N3O3S — CID 147161604

IUPAC(2S)-N-[(1R)-1-cyclohexyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESC=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1
InChIInChI=1S/C34H51N3O3S/c1-7-28(38)19-27(21-33-35-30-16-15-26(23(4)5)20-32(30)41-33)34(40)36-29(25-13-11-10-12-14-25)17-18-31(39)24(6)22-37(8-2)9-3/h15-16,20,23,25,27,29H,6-14,17-19,21-22H2,1-5H3,(H,36,40)/t27-,29+/m0/s1
InChIKeyBVYLQLLQCQOMFY-LMSSTIIKSA-N
MW581.87 g/mol
LogP7.26
Rot. Bonds17

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

(2S)-N-[(1R)-1-cyclohexyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 147161604) has the molecular formula C34H51N3O3S and a molecular weight of 581.87 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-5-(diethylaminomethyl)-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-(diethylaminomethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
PubChem CID147161604
Molecular FormulaC34H51N3O3S
Molecular Weight581.87 g/mol
Exact Mass581.37
IUPAC Name(2S)-N-[(1R)-1-cyclohexyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESC=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1
InChIInChI=1S/C34H51N3O3S/c1-7-28(38)19-27(21-33-35-30-16-15-26(23(4)5)20-32(30)41-33)34(40)36-29(25-13-11-10-12-14-25)17-18-31(39)24(6)22-37(8-2)9-3/h15-16,20,23,25,27,29H,6-14,17-19,21-22H2,1-5H3,(H,36,40)/t27-,29+/m0/s1
InChIKeyBVYLQLLQCQOMFY-LMSSTIIKSA-N
XLogP7.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.87
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-5-(diethylaminomethyl)-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-(diethylaminomethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 147161604) is (2S)-N-[(1R)-1-cyclohexyl-5-(diethylaminomethyl)-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-(diethylaminomethyl)-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-(diethylaminomethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is C=C(CN(CC)CC)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-(diethylaminomethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The InChIKey is BVYLQLLQCQOMFY-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H51N3O3S/c1-7-28(38)19-27(21-33-35-30-16-15-26(23(4)5)20-32(30)41-33)34(40)36-29(25-13-11-10-12-14-25)17-18-31(39)24(6)22-37(8-2)9-3/h15-16,20,23,25,27,29H,6-14,17-19,21-22H2,1-5H3,(H,36,40)/t27-,29+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
(2S)-N-[(1R)-1-cyclohexyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 581.87 g/mol, XLogP of 7.26, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-cyclohexyl-5-(diethylaminomethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 147161604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).