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

C22H28BrN5O3 — CID 130415079

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

methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130415079) has the molecular formula C22H28BrN5O3 and a molecular weight of 490.40 g/mol. Its IUPAC name is methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130415079
• Molecular Formula: C22H28BrN5O3
• Molecular Weight: 490.40 g/mol
• Exact Mass: 489.14
• IUPAC Name: methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N(C[C@H](C)C#N)[C@@H](C)c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C22H28BrN5O3/c1-13(2)19(27-22(30)31-5)21(29)28(12-14(3)10-24)15(4)20-25-11-18(26-20)16-6-8-17(23)9-7-16/h6-9,11,13-15,19H,12H2,1-5H3,(H,25,26)(H,27,30)/t14-,15+,19?/m1/s1
• InChIKey: DPTAYZRHHWRGSR-DALSXFDMSA-N
• XLogP: 4.27
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130415079) is methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

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

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

The InChIKey is DPTAYZRHHWRGSR-DALSXFDMSA-N. The full InChI is InChI=1S/C22H28BrN5O3/c1-13(2)19(27-22(30)31-5)21(29)28(12-14(3)10-24)15(4)20-25-11-18(26-20)16-6-8-17(23)9-7-16/h6-9,11,13-15,19H,12H2,1-5H3,(H,25,26)(H,27,30)/t14-,15+,19?/m1/s1.

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

methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 490.40 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130415079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).