(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]pentanamide

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]pentanamide

(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]pentanamide (PubChem CID 157411164) has the molecular formula C33H48N4O3S and a molecular weight of 580.84 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]pentanamide.

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]pentanamide
PubChem CID	157411164
Molecular Formula	C33H48N4O3S
Molecular Weight	580.84 g/mol
Exact Mass	580.34
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]pentanamide
SMILES	C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(C(C)C)cc2s1)C1CCCC1
InChI	InChI=1S/C33H48N4O3S/c1-22(2)26-10-11-29-31(19-26)41-32(34-29)20-27(18-24(4)38)33(40)35-28(25-8-6-7-9-25)12-13-30(39)23(3)21-37-16-14-36(5)15-17-37/h10-11,19,22,25,27-28H,3,6-9,12-18,20-21H2,1-2,4-5H3,(H,35,40)/t27-,28+/m0/s1
InChIKey	NJLRKDKTWAYRKQ-WUFINQPMSA-N
XLogP	5.39
TPSA	82.61 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.84
LogP ≤ 5	5.39
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]pentanamide?

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]pentanamide (CID 157411164) 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]pentanamide.

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]pentanamide?

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]pentanamide is C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)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]pentanamide?

The InChIKey is NJLRKDKTWAYRKQ-WUFINQPMSA-N. The full InChI is InChI=1S/C33H48N4O3S/c1-22(2)26-10-11-29-31(19-26)41-32(34-29)20-27(18-24(4)38)33(40)35-28(25-8-6-7-9-25)12-13-30(39)23(3)21-37-16-14-36(5)15-17-37/h10-11,19,22,25,27-28H,3,6-9,12-18,20-21H2,1-2,4-5H3,(H,35,40)/t27-,28+/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]pentanamide?

(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]pentanamide has a molecular weight of 580.84 g/mol, XLogP of 5.39, 14 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]pentanamide is sourced from PubChem (CID 157411164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).