(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide

C29H39ClN4O4S — CID 161080819

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide (PubChem CID 161080819) has the molecular formula C29H39ClN4O4S and a molecular weight of 575.18 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide
• PubChem CID: 161080819
• Molecular Formula: C29H39ClN4O4S
• Molecular Weight: 575.18 g/mol
• Exact Mass: 574.24
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide
• SMILES: C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1
• InChI: InChI=1S/C29H39ClN4O4S/c1-19(18-34-11-3-4-12-34)25(35)8-7-23(20-9-13-38-14-10-20)33-29(37)21(15-27(36)31-2)16-28-32-24-6-5-22(30)17-26(24)39-28/h5-6,17,20-21,23H,1,3-4,7-16,18H2,2H3,(H,31,36)(H,33,37)/t21-,23+/m0/s1
• InChIKey: SWMACCMDRAOAHO-JTHBVZDNSA-N
• XLogP: 4.16
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.18
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide (CID 161080819) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide.

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

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide is C=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1.

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

The InChIKey is SWMACCMDRAOAHO-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H39ClN4O4S/c1-19(18-34-11-3-4-12-34)25(35)8-7-23(20-9-13-38-14-10-20)33-29(37)21(15-27(36)31-2)16-28-32-24-6-5-22(30)17-26(24)39-28/h5-6,17,20-21,23H,1,3-4,7-16,18H2,2H3,(H,31,36)(H,33,37)/t21-,23+/m0/s1.

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

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide has a molecular weight of 575.18 g/mol, XLogP of 4.16, 13 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide is sourced from PubChem (CID 161080819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).