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

C33H47N3O3S2 — CID 158849836

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

(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 158849836) has the molecular formula C33H47N3O3S2 and a molecular weight of 597.89 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-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-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
• PubChem CID: 158849836
• Molecular Formula: C33H47N3O3S2
• Molecular Weight: 597.89 g/mol
• Exact Mass: 597.31
• IUPAC Name: (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
• SMILES: C=C(CN1CCSCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCC1
• InChI: InChI=1S/C33H47N3O3S2/c1-5-27(37)18-26(20-32-34-29-11-10-25(22(2)3)19-31(29)41-32)33(39)35-28(24-8-6-7-9-24)12-13-30(38)23(4)21-36-14-16-40-17-15-36/h10-11,19,22,24,26,28H,4-9,12-18,20-21H2,1-3H3,(H,35,39)/t26-,28+/m0/s1
• InChIKey: FJTGQNNRIIQUMJ-XTEPFMGCSA-N
• XLogP: 6.58
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.89
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(thiomorpholin-4-ylmethyl)hex-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-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 158849836) is (2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-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-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-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-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is C=C(CN1CCSCC1)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-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The InChIKey is FJTGQNNRIIQUMJ-XTEPFMGCSA-N. The full InChI is InChI=1S/C33H47N3O3S2/c1-5-27(37)18-26(20-32-34-29-11-10-25(22(2)3)19-31(29)41-32)33(39)35-28(24-8-6-7-9-24)12-13-30(38)23(4)21-36-14-16-40-17-15-36/h10-11,19,22,24,26,28H,4-9,12-18,20-21H2,1-3H3,(H,35,39)/t26-,28+/m0/s1.

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

(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 597.89 g/mol, XLogP of 6.58, 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-4-oxo-5-(thiomorpholin-4-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 158849836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).