methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C34H43N7O3 — CID 140664405

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140664405) has the molecular formula C34H43N7O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140664405
• Molecular Formula: C34H43N7O3
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.34
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](N)C(C)(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C34H43N7O3/c1-20(2)28(40-33(43)44-6)32(42)41-17-7-8-27(41)30-36-18-25(38-30)23-13-9-21(10-14-23)22-11-15-24(16-12-22)26-19-37-31(39-26)29(35)34(3,4)5/h9-16,18-20,27-29H,7-8,17,35H2,1-6H3,(H,36,38)(H,37,39)(H,40,43)/t27-,28-,29+/m0/s1
• InChIKey: WTIGWODTXITWRB-YTCPBCGMSA-N
• XLogP: 6.22
• TPSA: 142.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 140664405) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](N)C(C)(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WTIGWODTXITWRB-YTCPBCGMSA-N. The full InChI is InChI=1S/C34H43N7O3/c1-20(2)28(40-33(43)44-6)32(42)41-17-7-8-27(41)30-36-18-25(38-30)23-13-9-21(10-14-23)22-11-15-24(16-12-22)26-19-37-31(39-26)29(35)34(3,4)5/h9-16,18-20,27-29H,7-8,17,35H2,1-6H3,(H,36,38)(H,37,39)(H,40,43)/t27-,28-,29+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 597.76 g/mol, XLogP of 6.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140664405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).