methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C43H53N5O4 — CID 160931717

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 160931717) has the molecular formula C43H53N5O4 and a molecular weight of 703.93 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 160931717
• Molecular Formula: C43H53N5O4
• Molecular Weight: 703.93 g/mol
• Exact Mass: 703.41
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCC[C@H]5C(=O)N5CCCCC5)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C43H53N5O4/c1-28(2)40(46-43(51)52-3)42(50)48-23-9-12-39(48)38-25-34(27-45-38)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-24-37(44-26-33)35-10-5-6-11-36(35)41(49)47-21-7-4-8-22-47/h13-20,26-28,35-36,39-40H,4-12,21-25H2,1-3H3,(H,46,51)/t35-,36+,39-,40-/m0/s1
• InChIKey: RJUQVSKUFMWDEQ-DEQCHUKUSA-N
• XLogP: 7.92
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.93
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 160931717) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-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-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCC[C@H]5C(=O)N5CCCCC5)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is RJUQVSKUFMWDEQ-DEQCHUKUSA-N. The full InChI is InChI=1S/C43H53N5O4/c1-28(2)40(46-43(51)52-3)42(50)48-23-9-12-39(48)38-25-34(27-45-38)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-24-37(44-26-33)35-10-5-6-11-36(35)41(49)47-21-7-4-8-22-47/h13-20,26-28,35-36,39-40H,4-12,21-25H2,1-3H3,(H,46,51)/t35-,36+,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 703.93 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 160931717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).