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

C29H39N7O3 — CID 89451548

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

methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 89451548) has the molecular formula C29H39N7O3 and a molecular weight of 533.68 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 89451548
• Molecular Formula: C29H39N7O3
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.31
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cnc([C@@H]4C[C@H](C)CN4)[nH]3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C29H39N7O3/c1-16(2)25(35-29(38)39-5)28(37)36-15-18(4)11-24(36)27-32-14-23(34-27)20-8-6-19(7-9-20)22-13-31-26(33-22)21-10-17(3)12-30-21/h6-9,13-14,16-18,21,24-25,30H,10-12,15H2,1-5H3,(H,31,33)(H,32,34)(H,35,38)/t17-,18-,21-,24-,25-/m0/s1
• InChIKey: YGVDWFSKNNTDLJ-DRYSZXNESA-N
• XLogP: 4.43
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 89451548) is methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cnc([C@@H]4C[C@H](C)CN4)[nH]3)cc2)[nH]1)C(C)C.

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

The InChIKey is YGVDWFSKNNTDLJ-DRYSZXNESA-N. The full InChI is InChI=1S/C29H39N7O3/c1-16(2)25(35-29(38)39-5)28(37)36-15-18(4)11-24(36)27-32-14-23(34-27)20-8-6-19(7-9-20)22-13-31-26(33-22)21-10-17(3)12-30-21/h6-9,13-14,16-18,21,24-25,30H,10-12,15H2,1-5H3,(H,31,33)(H,32,34)(H,35,38)/t17-,18-,21-,24-,25-/m0/s1.

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

methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 533.68 g/mol, XLogP of 4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89451548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).