methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C42H45N5O3 — CID 163918214

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 163918214) has the molecular formula C42H45N5O3 and a molecular weight of 667.85 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 163918214
• Molecular Formula: C42H45N5O3
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.35
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5ccc[nH]5)cc4)c4c3C3CCC4CC3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H45N5O3/c1-25(2)39(46-42(49)50-3)41(48)47-23-5-7-36(47)40-44-24-35(45-40)29-14-10-27(11-15-29)33-21-20-32(37-30-16-18-31(19-17-30)38(33)37)26-8-12-28(13-9-26)34-6-4-22-43-34/h4,6,8-15,20-22,24-25,30-31,36,39,43H,5,7,16-19,23H2,1-3H3,(H,44,45)(H,46,49)/t30?,31?,36-,39-/m0/s1
• InChIKey: QYDCEGJHGJFNAD-NOTJESGBSA-N
• XLogP: 9.20
• TPSA: 103.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 163918214) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5ccc[nH]5)cc4)c4c3C3CCC4CC3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is QYDCEGJHGJFNAD-NOTJESGBSA-N. The full InChI is InChI=1S/C42H45N5O3/c1-25(2)39(46-42(49)50-3)41(48)47-23-5-7-36(47)40-44-24-35(45-40)29-14-10-27(11-15-29)33-21-20-32(37-30-16-18-31(19-17-30)38(33)37)26-8-12-28(13-9-26)34-6-4-22-43-34/h4,6,8-15,20-22,24-25,30-31,36,39,43H,5,7,16-19,23H2,1-3H3,(H,44,45)(H,46,49)/t30?,31?,36-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 667.85 g/mol, XLogP of 9.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[4-(1H-pyrrol-2-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 163918214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).