(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride

C15H26Cl2N4O3 — CID 11211209

IUPAC(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1.Cl.Cl
InChIInChI=1S/C15H24N4O3.2ClH/c1-8(2)6-11(18-9(3)20)13-10(14-16-4-5-17-14)7-12(19-13)15(21)22;;/h4-5,8,10-13,19H,6-7H2,1-3H3,(H,16,17)(H,18,20)(H,21,22);2*1H/t10-,11+,12-,13-;;/m1../s1
InChIKeyQVMFWNSAGGHSGD-ADMIFDPLSA-N
MW381.30 g/mol
LogP1.70
Rot. Bonds6

About (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride (PubChem CID 11211209) has the molecular formula C15H26Cl2N4O3 and a molecular weight of 381.30 g/mol. Its IUPAC name is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride
PubChem CID11211209
Molecular FormulaC15H26Cl2N4O3
Molecular Weight381.30 g/mol
Exact Mass380.14
IUPAC Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1.Cl.Cl
InChIInChI=1S/C15H24N4O3.2ClH/c1-8(2)6-11(18-9(3)20)13-10(14-16-4-5-17-14)7-12(19-13)15(21)22;;/h4-5,8,10-13,19H,6-7H2,1-3H3,(H,16,17)(H,18,20)(H,21,22);2*1H/t10-,11+,12-,13-;;/m1../s1
InChIKeyQVMFWNSAGGHSGD-ADMIFDPLSA-N
XLogP1.70
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride?
The IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride (CID 11211209) is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride is CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1.Cl.Cl.
What is the InChIKey of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride?
The InChIKey is QVMFWNSAGGHSGD-ADMIFDPLSA-N. The full InChI is InChI=1S/C15H24N4O3.2ClH/c1-8(2)6-11(18-9(3)20)13-10(14-16-4-5-17-14)7-12(19-13)15(21)22;;/h4-5,8,10-13,19H,6-7H2,1-3H3,(H,16,17)(H,18,20)(H,21,22);2*1H/t10-,11+,12-,13-;;/m1../s1.
What are the key properties of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride?
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride has a molecular weight of 381.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 11211209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).