(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide

C28H39ClN4O3S — CID 161363209

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide (PubChem CID 161363209) has the molecular formula C28H39ClN4O3S and a molecular weight of 547.17 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide
• PubChem CID: 161363209
• Molecular Formula: C28H39ClN4O3S
• Molecular Weight: 547.17 g/mol
• Exact Mass: 546.24
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide
• SMILES: C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC
• InChI: InChI=1S/C28H39ClN4O3S/c1-5-18(2)22(10-11-24(34)19(3)17-33-12-6-7-13-33)32-28(36)20(14-26(35)30-4)15-27-31-23-9-8-21(29)16-25(23)37-27/h8-9,16,18,20,22H,3,5-7,10-15,17H2,1-2,4H3,(H,30,35)(H,32,36)/t18-,20-,22+/m0/s1
• InChIKey: UVSJAJUZDLWVLY-RCZSKKKRSA-N
• XLogP: 4.78
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.17
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
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)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide (CID 161363209) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide.

What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide?

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide is C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide?

The InChIKey is UVSJAJUZDLWVLY-RCZSKKKRSA-N. The full InChI is InChI=1S/C28H39ClN4O3S/c1-5-18(2)22(10-11-24(34)19(3)17-33-12-6-7-13-33)32-28(36)20(14-26(35)30-4)15-27-31-23-9-8-21(29)16-25(23)37-27/h8-9,16,18,20,22H,3,5-7,10-15,17H2,1-2,4H3,(H,30,35)(H,32,36)/t18-,20-,22+/m0/s1.

What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide?

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide has a molecular weight of 547.17 g/mol, XLogP of 4.78, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide is sourced from PubChem (CID 161363209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).