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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESC=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC
InChIInChI=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
InChIKeyUVSJAJUZDLWVLY-RCZSKKKRSA-N
MW547.17 g/mol
LogP4.78
Rot. Bonds14

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 CID161363209
Molecular FormulaC28H39ClN4O3S
Molecular Weight547.17 g/mol
Exact Mass546.24
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
SMILESC=C(CN1CCCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)[C@@H](C)CC
InChIInChI=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
InChIKeyUVSJAJUZDLWVLY-RCZSKKKRSA-N
XLogP4.78
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.17
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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).

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