methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C24H28BrN5O5S — CID 70831312

About methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70831312) has the molecular formula C24H28BrN5O5S and a molecular weight of 578.49 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70831312
• Molecular Formula: C24H28BrN5O5S
• Molecular Weight: 578.49 g/mol
• Exact Mass: 577.10
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](CNS(=O)(=O)c1ccccc1)c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C24H28BrN5O5S/c1-15(2)21(30-24(32)35-3)23(31)29-20(14-27-36(33,34)18-7-5-4-6-8-18)22-26-13-19(28-22)16-9-11-17(25)12-10-16/h4-13,15,20-21,27H,14H2,1-3H3,(H,26,28)(H,29,31)(H,30,32)/t20-,21-/m0/s1
• InChIKey: SEKHDKIQTONRNP-SFTDATJTSA-N
• XLogP: 3.36
• TPSA: 142.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.49
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70831312) is methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](CNS(=O)(=O)c1ccccc1)c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SEKHDKIQTONRNP-SFTDATJTSA-N. The full InChI is InChI=1S/C24H28BrN5O5S/c1-15(2)21(30-24(32)35-3)23(31)29-20(14-27-36(33,34)18-7-5-4-6-8-18)22-26-13-19(28-22)16-9-11-17(25)12-10-16/h4-13,15,20-21,27H,14H2,1-3H3,(H,26,28)(H,29,31)(H,30,32)/t20-,21-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 578.49 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70831312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).