methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C40H47N5O4 — CID 140809230

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-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-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 140809230) has the molecular formula C40H47N5O4 and a molecular weight of 661.85 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-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-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 140809230
• Molecular Formula: C40H47N5O4
• Molecular Weight: 661.85 g/mol
• Exact Mass: 661.36
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-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(C5=C(C(=O)NC(C)C)CCC5)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C40H47N5O4/c1-24(2)37(44-40(48)49-5)39(47)45-19-7-10-36(45)35-21-31(23-42-35)29-17-13-27(14-18-29)26-11-15-28(16-12-26)30-20-34(41-22-30)32-8-6-9-33(32)38(46)43-25(3)4/h11-18,22-25,36-37H,6-10,19-21H2,1-5H3,(H,43,46)(H,44,48)/t36-,37-/m0/s1
• InChIKey: LSMOSXGHRHQEDS-BCRBLDSWSA-N
• XLogP: 7.10
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.85
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
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-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-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-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 140809230) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-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-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-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-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-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(C5=C(C(=O)NC(C)C)CCC5)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-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is LSMOSXGHRHQEDS-BCRBLDSWSA-N. The full InChI is InChI=1S/C40H47N5O4/c1-24(2)37(44-40(48)49-5)39(47)45-19-7-10-36(45)35-21-31(23-42-35)29-17-13-27(14-18-29)26-11-15-28(16-12-26)30-20-34(41-22-30)32-8-6-9-33(32)38(46)43-25(3)4/h11-18,22-25,36-37H,6-10,19-21H2,1-5H3,(H,43,46)(H,44,48)/t36-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-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-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 661.85 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 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-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 140809230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).