methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-hydroxy-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

C45H47N7O5 — CID 59611441

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-hydroxy-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-[1-[(2R)-2-hydroxy-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 59611441) has the molecular formula C45H47N7O5 and a molecular weight of 765.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-hydroxy-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-[1-[(2R)-2-hydroxy-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: 59611441
• Molecular Formula: C45H47N7O5
• Molecular Weight: 765.92 g/mol
• Exact Mass: 765.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-hydroxy-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: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@H](O)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C45H47N7O5/c1-27(2)39(50-45(56)57-3)43(54)51-21-7-11-37(51)41-47-26-36(49-41)34-20-19-32-23-31(17-18-33(32)24-34)28-13-15-29(16-14-28)35-25-46-42(48-35)38-12-8-22-52(38)44(55)40(53)30-9-5-4-6-10-30/h4-6,9-10,13-20,23-27,37-40,53H,7-8,11-12,21-22H2,1-3H3,(H,46,48)(H,47,49)(H,50,56)/t37-,38?,39-,40+/m0/s1
• InChIKey: TUKYVCSETYQQAT-LABHAKMYSA-N
• XLogP: 7.73
• TPSA: 156.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-hydroxy-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-[1-[(2R)-2-hydroxy-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 59611441) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-hydroxy-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-[1-[(2R)-2-hydroxy-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-[1-[(2R)-2-hydroxy-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 COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@H](O)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-hydroxy-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 TUKYVCSETYQQAT-LABHAKMYSA-N. The full InChI is InChI=1S/C45H47N7O5/c1-27(2)39(50-45(56)57-3)43(54)51-21-7-11-37(51)41-47-26-36(49-41)34-20-19-32-23-31(17-18-33(32)24-34)28-13-15-29(16-14-28)35-25-46-42(48-35)38-12-8-22-52(38)44(55)40(53)30-9-5-4-6-10-30/h4-6,9-10,13-20,23-27,37-40,53H,7-8,11-12,21-22H2,1-3H3,(H,46,48)(H,47,49)(H,50,56)/t37-,38?,39-,40+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-hydroxy-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-[1-[(2R)-2-hydroxy-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 765.92 g/mol, XLogP of 7.73, 10 rotatable bonds, 4 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-[1-[(2R)-2-hydroxy-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 59611441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).