methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C37H43N7O3 — CID 123657829

About methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 123657829) has the molecular formula C37H43N7O3 and a molecular weight of 633.80 g/mol. Its IUPAC name is methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 123657829
• Molecular Formula: C37H43N7O3
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.34
• IUPAC Name: methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(C)C)C(O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C37H43N7O3/c1-22(2)33(43-37(46)47-3)36(45)44-17-5-7-32(44)35-40-21-31(42-35)28-15-14-26-18-25(12-13-27(26)19-28)23-8-10-24(11-9-23)30-20-39-34(41-30)29-6-4-16-38-29/h8-15,18-22,29,32-33,36,38,45H,4-7,16-17H2,1-3H3,(H,39,41)(H,40,42)(H,43,46)
• InChIKey: VOJAZDAAPWRYHV-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 131.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 123657829) is methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(C)C)C(O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6)[nH]5)cc4)ccc3c2)[nH]1.

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

The InChIKey is VOJAZDAAPWRYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O3/c1-22(2)33(43-37(46)47-3)36(45)44-17-5-7-32(44)35-40-21-31(42-35)28-15-14-26-18-25(12-13-27(26)19-28)23-8-10-24(11-9-23)30-20-39-34(41-30)29-6-4-16-38-29/h8-15,18-22,29,32-33,36,38,45H,4-7,16-17H2,1-3H3,(H,39,41)(H,40,42)(H,43,46).

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

methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 633.80 g/mol, XLogP of 6.55, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-hydroxy-3-methyl-1-[2-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 123657829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).