methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C41H47N7O6 — CID 130400712

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 130400712) has the molecular formula C41H47N7O6 and a molecular weight of 733.87 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]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-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 130400712
• Molecular Formula: C41H47N7O6
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.36
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]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(-c4[nH]c(C5CCCN5C(=O)[C@@H]5COC(=O)N5)c5c4CCC5)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H47N7O6/c1-23(2)34(46-40(51)53-3)39(50)48-20-6-10-33(48)37-42-21-30(43-37)26-15-11-24(12-16-26)25-13-17-27(18-14-25)35-28-7-4-8-29(28)36(45-35)32-9-5-19-47(32)38(49)31-22-54-41(52)44-31/h11-18,21,23,31-34,45H,4-10,19-20,22H2,1-3H3,(H,42,43)(H,44,52)(H,46,51)/t31-,32?,33-,34-/m0/s1
• InChIKey: NMELFPDYPHVNPZ-QLNSPMJMSA-N
• XLogP: 6.04
• TPSA: 161.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	6.04
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-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]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-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130400712) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]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-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]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-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]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(-c4[nH]c(C5CCCN5C(=O)[C@@H]5COC(=O)N5)c5c4CCC5)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is NMELFPDYPHVNPZ-QLNSPMJMSA-N. The full InChI is InChI=1S/C41H47N7O6/c1-23(2)34(46-40(51)53-3)39(50)48-20-6-10-33(48)37-42-21-30(43-37)26-15-11-24(12-16-26)25-13-17-27(18-14-25)35-28-7-4-8-29(28)36(45-35)32-9-5-19-47(32)38(49)31-22-54-41(52)44-31/h11-18,21,23,31-34,45H,4-10,19-20,22H2,1-3H3,(H,42,43)(H,44,52)(H,46,51)/t31-,32?,33-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 733.87 g/mol, XLogP of 6.04, 9 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-oxo-1-[(2S)-2-[5-[4-[4-[1-[1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 130400712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).