N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide

C27H29N5O2 — CID 58310199

About N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide

N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide (PubChem CID 58310199) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
• PubChem CID: 58310199
• Molecular Formula: C27H29N5O2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(C2=NC=C3C2=CN=C3c2ccccc2)C1)C(C)C
• InChI: InChI=1S/C27H29N5O2/c1-16(2)24(31-17(3)33)27(34)32-11-7-10-23(32)22-12-19(13-28-22)26-21-15-29-25(20(21)14-30-26)18-8-5-4-6-9-18/h4-6,8-9,13-16,23-24H,7,10-12H2,1-3H3,(H,31,33)/t23?,24-/m0/s1
• InChIKey: TUULVOKUNWMINX-CGAIIQECSA-N
• XLogP: 3.59
• TPSA: 86.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide (CID 58310199) is N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(C2=NC=C3C2=CN=C3c2ccccc2)C1)C(C)C.

What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

The InChIKey is TUULVOKUNWMINX-CGAIIQECSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-16(2)24(31-17(3)33)27(34)32-11-7-10-23(32)22-12-19(13-28-22)26-21-15-29-25(20(21)14-30-26)18-8-5-4-6-9-18/h4-6,8-9,13-16,23-24H,7,10-12H2,1-3H3,(H,31,33)/t23?,24-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide has a molecular weight of 455.56 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-oxo-1-[2-[4-(6-phenylpyrrolo[3,4-c]pyrrol-3-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 58310199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).