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

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

(2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 157411166) has the molecular formula C34H50N4O3S and a molecular weight of 594.87 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-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-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
PubChem CID	157411166
Molecular Formula	C34H50N4O3S
Molecular Weight	594.87 g/mol
Exact Mass	594.36
IUPAC Name	(2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILES	C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCC1
InChI	InChI=1S/C34H50N4O3S/c1-6-28(39)19-27(21-33-35-30-12-11-26(23(2)3)20-32(30)42-33)34(41)36-29(25-9-7-8-10-25)13-14-31(40)24(4)22-38-17-15-37(5)16-18-38/h11-12,20,23,25,27,29H,4,6-10,13-19,21-22H2,1-3,5H3,(H,36,41)/t27-,29+/m0/s1
InChIKey	LIQDWKYXNHDVIU-LMSSTIIKSA-N
XLogP	5.78
TPSA	82.61 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-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-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 157411166) is (2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-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-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-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-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCC1.

What is the InChIKey of (2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The InChIKey is LIQDWKYXNHDVIU-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H50N4O3S/c1-6-28(39)19-27(21-33-35-30-12-11-26(23(2)3)20-32(30)42-33)34(41)36-29(25-9-7-8-10-25)13-14-31(40)24(4)22-38-17-15-37(5)16-18-38/h11-12,20,23,25,27,29H,4,6-10,13-19,21-22H2,1-3,5H3,(H,36,41)/t27-,29+/m0/s1.

What are the key properties of (2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

(2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 594.87 g/mol, XLogP of 5.78, 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-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 157411166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).