N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide

C31H31Cl2N3O5S — CID 133251532

About N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133251532) has the molecular formula C31H31Cl2N3O5S and a molecular weight of 628.58 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 133251532
• Molecular Formula: C31H31Cl2N3O5S
• Molecular Weight: 628.58 g/mol
• Exact Mass: 627.14
• IUPAC Name: N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C31H31Cl2N3O5S/c32-25-15-14-22(18-26(25)33)20-35(27(19-21-8-2-1-3-9-21)30(38)34-23-10-4-5-11-23)29(37)16-17-36-31(39)24-12-6-7-13-28(24)42(36,40)41/h1-3,6-9,12-15,18,23,27H,4-5,10-11,16-17,19-20H2,(H,34,38)
• InChIKey: KNEXPGZRIHTOTN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (CID 133251532) is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?

The InChIKey is KNEXPGZRIHTOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O5S/c32-25-15-14-22(18-26(25)33)20-35(27(19-21-8-2-1-3-9-21)30(38)34-23-10-4-5-11-23)29(37)16-17-36-31(39)24-12-6-7-13-28(24)42(36,40)41/h1-3,6-9,12-15,18,23,27H,4-5,10-11,16-17,19-20H2,(H,34,38).

What are the key properties of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 628.58 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133251532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).