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

C32H45N3O3S — CID 159610177

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

(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (PubChem CID 159610177) has the molecular formula C32H45N3O3S and a molecular weight of 551.80 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• PubChem CID: 159610177
• Molecular Formula: C32H45N3O3S
• Molecular Weight: 551.80 g/mol
• Exact Mass: 551.32
• IUPAC Name: (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• SMILES: C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCCC1
• InChI: InChI=1S/C32H45N3O3S/c1-4-24-12-13-28-30(19-24)39-31(33-28)20-26(18-23(3)36)32(38)34-27(25-10-6-5-7-11-25)14-15-29(37)22(2)21-35-16-8-9-17-35/h12-13,19,25-27H,2,4-11,14-18,20-21H2,1,3H3,(H,34,38)/t26-,27+/m0/s1
• InChIKey: KYMJRFOYJLYEGV-RRPNLBNLSA-N
• XLogP: 6.06
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.80
LogP ≤ 5	6.06
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-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (CID 159610177) is (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

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

The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCCC1.

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

The InChIKey is KYMJRFOYJLYEGV-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H45N3O3S/c1-4-24-12-13-28-30(19-24)39-31(33-28)20-26(18-23(3)36)32(38)34-27(25-10-6-5-7-11-25)14-15-29(37)22(2)21-35-16-8-9-17-35/h12-13,19,25-27H,2,4-11,14-18,20-21H2,1,3H3,(H,34,38)/t26-,27+/m0/s1.

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

(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide has a molecular weight of 551.80 g/mol, XLogP of 6.06, 14 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-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is sourced from PubChem (CID 159610177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).