(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide

C33H47N3O3S — CID 162131714

About (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide

(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide (PubChem CID 162131714) has the molecular formula C33H47N3O3S and a molecular weight of 565.82 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide
• PubChem CID: 162131714
• Molecular Formula: C33H47N3O3S
• Molecular Weight: 565.82 g/mol
• Exact Mass: 565.33
• IUPAC Name: (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide
• SMILES: C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCCC1
• InChI: InChI=1S/C33H47N3O3S/c1-4-10-27(37)20-26(21-32-34-29-14-13-24(5-2)19-31(29)40-32)33(39)35-28(25-11-6-7-12-25)15-16-30(38)23(3)22-36-17-8-9-18-36/h13-14,19,25-26,28H,3-12,15-18,20-22H2,1-2H3,(H,35,39)/t26-,28+/m0/s1
• InChIKey: BMMBBVHXMHJBBA-XTEPFMGCSA-N
• XLogP: 6.45
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.82
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide?

The IUPAC name of (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide (CID 162131714) is (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide?

The canonical SMILES for (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide is C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCCC1.

What is the InChIKey of (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide?

The InChIKey is BMMBBVHXMHJBBA-XTEPFMGCSA-N. The full InChI is InChI=1S/C33H47N3O3S/c1-4-10-27(37)20-26(21-32-34-29-14-13-24(5-2)19-31(29)40-32)33(39)35-28(25-11-6-7-12-25)15-16-30(38)23(3)22-36-17-8-9-18-36/h13-14,19,25-26,28H,3-12,15-18,20-22H2,1-2H3,(H,35,39)/t26-,28+/m0/s1.

What are the key properties of (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide?

(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide has a molecular weight of 565.82 g/mol, XLogP of 6.45, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide is sourced from PubChem (CID 162131714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).