N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide

C29H30ClN3O5S — CID 133148265

About N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133148265) has the molecular formula C29H30ClN3O5S and a molecular weight of 568.10 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133148265
• Molecular Formula: C29H30ClN3O5S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.16
• IUPAC Name: N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C29H30ClN3O5S/c1-29(2,3)31-27(35)24(17-20-10-5-4-6-11-20)32(18-21-12-9-13-22(30)16-21)26(34)19-33-28(36)23-14-7-8-15-25(23)39(33,37)38/h4-16,24H,17-19H2,1-3H3,(H,31,35)
• InChIKey: KJSZBAICMCYQCJ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (CID 133148265) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is KJSZBAICMCYQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O5S/c1-29(2,3)31-27(35)24(17-20-10-5-4-6-11-20)32(18-21-12-9-13-22(30)16-21)26(34)19-33-28(36)23-14-7-8-15-25(23)39(33,37)38/h4-16,24H,17-19H2,1-3H3,(H,31,35).

What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 568.10 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133148265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).