[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid

C30H33N7O3 — CID 126647014

About [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid

[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 126647014) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
• PubChem CID: 126647014
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
• SMILES: CC(C)[C@H](NC(=O)O)C(=O)N1CCCC1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCN4)[nH]3)cc2)[nH]1
• InChI: InChI=1S/C30H33N7O3/c1-19(2)26(36-30(39)40)29(38)37-16-6-10-25(37)28-33-18-24(35-28)21-13-11-20(12-14-21)7-3-4-8-22-17-32-27(34-22)23-9-5-15-31-23/h11-14,17-19,23,25-26,31,36H,5-6,9-10,15-16H2,1-2H3,(H,32,34)(H,33,35)(H,39,40)/t23?,25?,26-/m0/s1
• InChIKey: JSOGAZQMPVRIEA-HEIUKZKOSA-N
• XLogP: 3.58
• TPSA: 139.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The IUPAC name of [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid (CID 126647014) is [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCCC1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCN4)[nH]3)cc2)[nH]1.

What is the InChIKey of [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The InChIKey is JSOGAZQMPVRIEA-HEIUKZKOSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-19(2)26(36-30(39)40)29(38)37-16-6-10-25(37)28-33-18-24(35-28)21-13-11-20(12-14-21)7-3-4-8-22-17-32-27(34-22)23-9-5-15-31-23/h11-14,17-19,23,25-26,31,36H,5-6,9-10,15-16H2,1-2H3,(H,32,34)(H,33,35)(H,39,40)/t23?,25?,26-/m0/s1.

What are the key properties of [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 539.64 g/mol, XLogP of 3.58, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methyl-1-oxo-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 126647014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).