3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide

C38H48N4O2 — CID 153082668

About 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide

3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide (PubChem CID 153082668) has the molecular formula C38H48N4O2 and a molecular weight of 592.83 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide
• PubChem CID: 153082668
• Molecular Formula: C38H48N4O2
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.38
• IUPAC Name: 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide
• SMILES: CC(C)CC(=O)N[C@H](C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)CC(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C38H48N4O2/c1-24(2)18-36(43)41-38(26(5)6)34-21-32(23-40-34)30-15-11-28(12-16-30)27-9-13-29(14-10-27)31-20-33(39-22-31)35-8-7-17-42(35)37(44)19-25(3)4/h9-16,22-26,35,38H,7-8,17-21H2,1-6H3,(H,41,43)/t35-,38-/m0/s1
• InChIKey: VNOSLNBXCSTXNS-LFGICVIVSA-N
• XLogP: 7.95
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide?

The IUPAC name of 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide (CID 153082668) is 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide.

What is the SMILES notation for 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide?

The canonical SMILES for 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide is CC(C)CC(=O)N[C@H](C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)CC(C)C)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide?

The InChIKey is VNOSLNBXCSTXNS-LFGICVIVSA-N. The full InChI is InChI=1S/C38H48N4O2/c1-24(2)18-36(43)41-38(26(5)6)34-21-32(23-40-34)30-15-11-28(12-16-30)27-9-13-29(14-10-27)31-20-33(39-22-31)35-8-7-17-42(35)37(44)19-25(3)4/h9-16,22-26,35,38H,7-8,17-21H2,1-6H3,(H,41,43)/t35-,38-/m0/s1.

What are the key properties of 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide?

3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide has a molecular weight of 592.83 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propyl]butanamide is sourced from PubChem (CID 153082668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).