[(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C15H24N4O3 — CID 163926874

About [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 163926874) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 163926874
• Molecular Formula: C15H24N4O3
• Molecular Weight: 308.38 g/mol
• Exact Mass: 308.18
• IUPAC Name: [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: Cc1cnc([C@@H]2CC[C@H](C)N2C(=O)[C@@H](NC(=O)O)C(C)C)[nH]1
• InChI: InChI=1S/C15H24N4O3/c1-8(2)12(18-15(21)22)14(20)19-10(4)5-6-11(19)13-16-7-9(3)17-13/h7-8,10-12,18H,5-6H2,1-4H3,(H,16,17)(H,21,22)/t10-,11-,12-/m0/s1
• InChIKey: RFGLCZZNJVOQCI-SRVKXCTJSA-N
• XLogP: 2.06
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.38
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 163926874) is [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is Cc1cnc([C@@H]2CC[C@H](C)N2C(=O)[C@@H](NC(=O)O)C(C)C)[nH]1.

What is the InChIKey of [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is RFGLCZZNJVOQCI-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-8(2)12(18-15(21)22)14(20)19-10(4)5-6-11(19)13-16-7-9(3)17-13/h7-8,10-12,18H,5-6H2,1-4H3,(H,16,17)(H,21,22)/t10-,11-,12-/m0/s1.

What are the key properties of [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

[(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 308.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methyl-1-[(2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 163926874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).