methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C37H41N7O4 — CID 67949410

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 67949410) has the molecular formula C37H41N7O4 and a molecular weight of 647.78 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-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)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 67949410
• Molecular Formula: C37H41N7O4
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.32
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6COCCN6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C37H41N7O4/c1-22(2)33(43-37(46)47-3)36(45)44-15-4-5-32(44)35-40-19-29(42-35)24-8-6-23(7-9-24)25-10-11-27-18-28(13-12-26(27)17-25)30-20-39-34(41-30)31-21-48-16-14-38-31/h6-13,17-20,22,31-33,38H,4-5,14-16,21H2,1-3H3,(H,39,41)(H,40,42)(H,43,46)/t31-,32-,33-/m0/s1
• InChIKey: JNMRUUGYXIHTQD-ZDCRTTOTSA-N
• XLogP: 5.99
• TPSA: 137.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-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)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 67949410) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-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)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-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)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6COCCN6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is JNMRUUGYXIHTQD-ZDCRTTOTSA-N. The full InChI is InChI=1S/C37H41N7O4/c1-22(2)33(43-37(46)47-3)36(45)44-15-4-5-32(44)35-40-19-29(42-35)24-8-6-23(7-9-24)25-10-11-27-18-28(13-12-26(27)17-25)30-20-39-34(41-30)31-21-48-16-14-38-31/h6-13,17-20,22,31-33,38H,4-5,14-16,21H2,1-3H3,(H,39,41)(H,40,42)(H,43,46)/t31-,32-,33-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 647.78 g/mol, XLogP of 5.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(3R)-morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67949410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).