(2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide

C30H36BrN3O5S — CID 100539608

About (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100539608) has the molecular formula C30H36BrN3O5S and a molecular weight of 630.61 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
• PubChem CID: 100539608
• Molecular Formula: C30H36BrN3O5S
• Molecular Weight: 630.61 g/mol
• Exact Mass: 629.16
• IUPAC Name: (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C30H36BrN3O5S/c1-5-18-32-30(36)27(6-2)33(20-23-10-8-7-9-11-23)29(35)21-34(24-14-12-22(3)13-15-24)40(37,38)25-16-17-28(39-4)26(31)19-25/h7-17,19,27H,5-6,18,20-21H2,1-4H3,(H,32,36)/t27-/m0/s1
• InChIKey: YDUJOTHCIJSHNT-MHZLTWQESA-N
• XLogP: 5.30
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide (CID 100539608) is (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1.

What is the InChIKey of (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide?

The InChIKey is YDUJOTHCIJSHNT-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36BrN3O5S/c1-5-18-32-30(36)27(6-2)33(20-23-10-8-7-9-11-23)29(35)21-34(24-14-12-22(3)13-15-24)40(37,38)25-16-17-28(39-4)26(31)19-25/h7-17,19,27H,5-6,18,20-21H2,1-4H3,(H,32,36)/t27-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide?

(2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 630.61 g/mol, XLogP of 5.30, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100539608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).