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

C50H56N8O4 — CID 67681833

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

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67681833) has the molecular formula C50H56N8O4 and a molecular weight of 833.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-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-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67681833
• Molecular Formula: C50H56N8O4
• Molecular Weight: 833.05 g/mol
• Exact Mass: 832.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCN(C1CC1)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C50H56N8O4/c1-5-56(39-23-24-39)45(34-11-7-6-8-12-34)49(60)58-26-10-14-43(58)47-51-29-40(53-47)33-17-15-32(16-18-33)35-19-20-37-28-38(22-21-36(37)27-35)41-30-52-46(54-41)42-13-9-25-57(42)48(59)44(31(2)3)55-50(61)62-4/h6-8,11-12,15-22,27-31,39,42-45H,5,9-10,13-14,23-26H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)/t42-,43-,44-,45+/m0/s1
• InChIKey: JGEXQGNBPBXGCJ-RCFLWTTFSA-N
• XLogP: 9.22
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.05
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-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-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67681833) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-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-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-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-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C1CC1)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is JGEXQGNBPBXGCJ-RCFLWTTFSA-N. The full InChI is InChI=1S/C50H56N8O4/c1-5-56(39-23-24-39)45(34-11-7-6-8-12-34)49(60)58-26-10-14-43(58)47-51-29-40(53-47)33-17-15-32(16-18-33)35-19-20-37-28-38(22-21-36(37)27-35)41-30-52-46(54-41)42-13-9-25-57(42)48(59)44(31(2)3)55-50(61)62-4/h6-8,11-12,15-22,27-31,39,42-45H,5,9-10,13-14,23-26H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)/t42-,43-,44-,45+/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 833.05 g/mol, XLogP of 9.22, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67681833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).