2,2-dimethyl-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]propanamide

C38H48N4O2 — CID 157148073

About 2,2-dimethyl-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]propanamide

2,2-dimethyl-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]propanamide (PubChem CID 157148073) has the molecular formula C38H48N4O2 and a molecular weight of 592.83 g/mol. Its IUPAC name is 2,2-dimethyl-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]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-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]propanamide
• PubChem CID: 157148073
• Molecular Formula: C38H48N4O2
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.38
• IUPAC Name: 2,2-dimethyl-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]propanamide
• SMILES: CC(C)CC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H](NC(=O)C(C)(C)C)C(C)C)C4)cc3)cc2)C1
• InChI: InChI=1S/C38H48N4O2/c1-24(2)19-35(43)42-18-8-9-34(42)32-20-30(22-39-32)28-14-10-26(11-15-28)27-12-16-29(17-13-27)31-21-33(40-23-31)36(25(3)4)41-37(44)38(5,6)7/h10-17,22-25,34,36H,8-9,18-21H2,1-7H3,(H,41,44)/t34-,36-/m0/s1
• InChIKey: AKXWRLMVUQMKHS-GIWKVKTRSA-N
• XLogP: 7.95
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• 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 2,2-dimethyl-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]propanamide?

The IUPAC name of 2,2-dimethyl-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]propanamide (CID 157148073) is 2,2-dimethyl-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]propanamide.

What is the SMILES notation for 2,2-dimethyl-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]propanamide?

The canonical SMILES for 2,2-dimethyl-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]propanamide is CC(C)CC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H](NC(=O)C(C)(C)C)C(C)C)C4)cc3)cc2)C1.

What is the InChIKey of 2,2-dimethyl-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]propanamide?

The InChIKey is AKXWRLMVUQMKHS-GIWKVKTRSA-N. The full InChI is InChI=1S/C38H48N4O2/c1-24(2)19-35(43)42-18-8-9-34(42)32-20-30(22-39-32)28-14-10-26(11-15-28)27-12-16-29(17-13-27)31-21-33(40-23-31)36(25(3)4)41-37(44)38(5,6)7/h10-17,22-25,34,36H,8-9,18-21H2,1-7H3,(H,41,44)/t34-,36-/m0/s1.

What are the key properties of 2,2-dimethyl-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]propanamide?

2,2-dimethyl-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]propanamide has a molecular weight of 592.83 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-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]propanamide is sourced from PubChem (CID 157148073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).