methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C33H37N5O3 — CID 161298420

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]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-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 161298420) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]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-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 161298420
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]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(C#CC#CC3=CN=C([C@@H]4CCCN4)C3)cc2)C1)C(C)C
• InChI: InChI=1S/C33H37N5O3/c1-22(2)31(37-33(40)41-3)32(39)38-17-7-11-30(38)29-19-26(21-36-29)25-14-12-23(13-15-25)8-4-5-9-24-18-28(35-20-24)27-10-6-16-34-27/h12-15,20-22,27,30-31,34H,6-7,10-11,16-19H2,1-3H3,(H,37,40)/t27-,30-,31-/m0/s1
• InChIKey: INFFTWOXFOQRNL-NAYUSWPISA-N
• XLogP: 4.08
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]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-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 161298420) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]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-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]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-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]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(C#CC#CC3=CN=C([C@@H]4CCCN4)C3)cc2)C1)C(C)C.

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

The InChIKey is INFFTWOXFOQRNL-NAYUSWPISA-N. The full InChI is InChI=1S/C33H37N5O3/c1-22(2)31(37-33(40)41-3)32(39)38-17-7-11-30(38)29-19-26(21-36-29)25-14-12-23(13-15-25)8-4-5-9-24-18-28(35-20-24)27-10-6-16-34-27/h12-15,20-22,27,30-31,34H,6-7,10-11,16-19H2,1-3H3,(H,37,40)/t27-,30-,31-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]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-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 551.69 g/mol, XLogP of 4.08, 6 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-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 161298420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).