[(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone

C28H33N5O2 — CID 67386682

IUPAC[(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESC[C@H](N)c1cn(C)c(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CCC(c3ccccc3)C2)n1
InChIInChI=1S/C28H33N5O2/c1-19(29)24-18-31(2)26(30-24)28(35)33-17-23(21-11-7-4-8-12-21)15-25(33)27(34)32-14-13-22(16-32)20-9-5-3-6-10-20/h3-12,18-19,22-23,25H,13-17,29H2,1-2H3/t19-,22?,23-,25-/m0/s1
InChIKeyBVVKATHVJONIBQ-GNSBVZQVSA-N
MW471.61 g/mol
LogP3.45
Rot. Bonds5

About [(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone

[(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 67386682) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is [(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID67386682
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name[(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESC[C@H](N)c1cn(C)c(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CCC(c3ccccc3)C2)n1
InChIInChI=1S/C28H33N5O2/c1-19(29)24-18-31(2)26(30-24)28(35)33-17-23(21-11-7-4-8-12-21)15-25(33)27(34)32-14-13-22(16-32)20-9-5-3-6-10-20/h3-12,18-19,22-23,25H,13-17,29H2,1-2H3/t19-,22?,23-,25-/m0/s1
InChIKeyBVVKATHVJONIBQ-GNSBVZQVSA-N
XLogP3.45
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone (CID 67386682) is [(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone is C[C@H](N)c1cn(C)c(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CCC(c3ccccc3)C2)n1.
What is the InChIKey of [(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is BVVKATHVJONIBQ-GNSBVZQVSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-19(29)24-18-31(2)26(30-24)28(35)33-17-23(21-11-7-4-8-12-21)15-25(33)27(34)32-14-13-22(16-32)20-9-5-3-6-10-20/h3-12,18-19,22-23,25H,13-17,29H2,1-2H3/t19-,22?,23-,25-/m0/s1.
What are the key properties of [(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
[(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 471.61 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 67386682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).