(2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide

C38H48N8O2 — CID 70648907

About (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide

(2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 70648907) has the molecular formula C38H48N8O2 and a molecular weight of 648.86 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide
• PubChem CID: 70648907
• Molecular Formula: C38H48N8O2
• Molecular Weight: 648.86 g/mol
• Exact Mass: 648.39
• IUPAC Name: (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide
• SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@H](C)NC(=O)[C@@H](C(C)C)N(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C38H48N8O2/c1-23(2)33(39)38(48)46-20-8-9-32(46)36-41-22-31(44-36)29-18-14-27(15-19-29)11-10-26-12-16-28(17-13-26)30-21-40-35(43-30)25(5)42-37(47)34(24(3)4)45(6)7/h12-19,21-25,32-34H,8-9,20,39H2,1-7H3,(H,40,43)(H,41,44)(H,42,47)/t25-,32-,33-,34+/m0/s1
• InChIKey: OBHCJQHDFZNNBS-AIHBLADGSA-N
• XLogP: 5.28
• TPSA: 136.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.86
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
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 (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide?

The IUPAC name of (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide (CID 70648907) is (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide?

The canonical SMILES for (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide is CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@H](C)NC(=O)[C@@H](C(C)C)N(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide?

The InChIKey is OBHCJQHDFZNNBS-AIHBLADGSA-N. The full InChI is InChI=1S/C38H48N8O2/c1-23(2)33(39)38(48)46-20-8-9-32(46)36-41-22-31(44-36)29-18-14-27(15-19-29)11-10-26-12-16-28(17-13-26)30-21-40-35(43-30)25(5)42-37(47)34(24(3)4)45(6)7/h12-19,21-25,32-34H,8-9,20,39H2,1-7H3,(H,40,43)(H,41,44)(H,42,47)/t25-,32-,33-,34+/m0/s1.

What are the key properties of (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide?

(2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 648.86 g/mol, XLogP of 5.28, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 70648907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).