tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

C37H44BrN5O5 — CID 89492573

About tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 89492573) has the molecular formula C37H44BrN5O5 and a molecular weight of 718.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 89492573
• Molecular Formula: C37H44BrN5O5
• Molecular Weight: 718.69 g/mol
• Exact Mass: 717.25
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(CN(C(=O)[C@H](Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)[C@@H](C)c2ncc(-c3cccc(Br)c3)[nH]2)cc1C
• InChI: InChI=1S/C37H44BrN5O5/c1-21-15-27(33(39)44)16-22(2)29(21)18-30(42-36(46)48-37(5,6)7)35(45)43(20-25-12-13-32(47-8)23(3)14-25)24(4)34-40-19-31(41-34)26-10-9-11-28(38)17-26/h9-17,19,24,30H,18,20H2,1-8H3,(H2,39,44)(H,40,41)(H,42,46)/t24-,30-/m0/s1
• InChIKey: DWELSLPZUROBSJ-NGQVCNFZSA-N
• XLogP: 7.10
• TPSA: 139.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.69
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (CID 89492573) is tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(CN(C(=O)[C@H](Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)[C@@H](C)c2ncc(-c3cccc(Br)c3)[nH]2)cc1C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is DWELSLPZUROBSJ-NGQVCNFZSA-N. The full InChI is InChI=1S/C37H44BrN5O5/c1-21-15-27(33(39)44)16-22(2)29(21)18-30(42-36(46)48-37(5,6)7)35(45)43(20-25-12-13-32(47-8)23(3)14-25)24(4)34-40-19-31(41-34)26-10-9-11-28(38)17-26/h9-17,19,24,30H,18,20H2,1-8H3,(H2,39,44)(H,40,41)(H,42,46)/t24-,30-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 718.69 g/mol, XLogP of 7.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 89492573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).