(2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H29Cl2N3O5S — CID 100539141

About (2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100539141) has the molecular formula C29H29Cl2N3O5S and a molecular weight of 602.54 g/mol. Its IUPAC name is (2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100539141
• Molecular Formula: C29H29Cl2N3O5S
• Molecular Weight: 602.54 g/mol
• Exact Mass: 601.12
• IUPAC Name: (2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C29H29Cl2N3O5S/c1-19(2)32-28(36)25(17-20-8-4-3-5-9-20)33(18-21-12-13-23(30)24(31)16-21)27(35)14-15-34-29(37)22-10-6-7-11-26(22)40(34,38)39/h3-13,16,19,25H,14-15,17-18H2,1-2H3,(H,32,36)/t25-/m1/s1
• InChIKey: REJGYXVUORTAKH-RUZDIDTESA-N
• XLogP: 4.69
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100539141) is (2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

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

The InChIKey is REJGYXVUORTAKH-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29Cl2N3O5S/c1-19(2)32-28(36)25(17-20-8-4-3-5-9-20)33(18-21-12-13-23(30)24(31)16-21)27(35)14-15-34-29(37)22-10-6-7-11-26(22)40(34,38)39/h3-13,16,19,25H,14-15,17-18H2,1-2H3,(H,32,36)/t25-/m1/s1.

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

(2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 602.54 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100539141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).