(2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

C27H38BrN3O4S — CID 125109963

About (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125109963) has the molecular formula C27H38BrN3O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 125109963
• Molecular Formula: C27H38BrN3O4S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 579.18
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C27H38BrN3O4S/c1-8-19(2)29-26(33)20(3)30(17-21-10-9-11-23(28)16-21)25(32)18-31(36(7,34)35)24-14-12-22(13-15-24)27(4,5)6/h9-16,19-20H,8,17-18H2,1-7H3,(H,29,33)/t19-,20-/m0/s1
• InChIKey: SNXYUOKRFJZTAL-PMACEKPBSA-N
• XLogP: 4.84
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125109963) is (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is SNXYUOKRFJZTAL-PMACEKPBSA-N. The full InChI is InChI=1S/C27H38BrN3O4S/c1-8-19(2)29-26(33)20(3)30(17-21-10-9-11-23(28)16-21)25(32)18-31(36(7,34)35)24-14-12-22(13-15-24)27(4,5)6/h9-16,19-20H,8,17-18H2,1-7H3,(H,29,33)/t19-,20-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 580.59 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125109963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).