(2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C25H43N5O2 — CID 58185505

IUPAC(2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)[C@H](C)C(=O)N1CCC[C@H]1CNCc1cnc([C@@H]2CCCN2C(=O)[C@@H](C)C(C)C)[nH]1
InChIInChI=1S/C25H43N5O2/c1-16(2)18(5)24(31)29-11-7-9-21(29)15-26-13-20-14-27-23(28-20)22-10-8-12-30(22)25(32)19(6)17(3)4/h14,16-19,21-22,26H,7-13,15H2,1-6H3,(H,27,28)/t18-,19-,21-,22-/m0/s1
InChIKeyUCFITKNDZJXWCC-LGGPRVQUSA-N
MW445.65 g/mol
LogP3.74
Rot. Bonds9

About (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

(2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 58185505) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
PubChem CID58185505
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name(2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)[C@H](C)C(=O)N1CCC[C@H]1CNCc1cnc([C@@H]2CCCN2C(=O)[C@@H](C)C(C)C)[nH]1
InChIInChI=1S/C25H43N5O2/c1-16(2)18(5)24(31)29-11-7-9-21(29)15-26-13-20-14-27-23(28-20)22-10-8-12-30(22)25(32)19(6)17(3)4/h14,16-19,21-22,26H,7-13,15H2,1-6H3,(H,27,28)/t18-,19-,21-,22-/m0/s1
InChIKeyUCFITKNDZJXWCC-LGGPRVQUSA-N
XLogP3.74
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 58185505) is (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC(C)[C@H](C)C(=O)N1CCC[C@H]1CNCc1cnc([C@@H]2CCCN2C(=O)[C@@H](C)C(C)C)[nH]1.
What is the InChIKey of (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The InChIKey is UCFITKNDZJXWCC-LGGPRVQUSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-16(2)18(5)24(31)29-11-7-9-21(29)15-26-13-20-14-27-23(28-20)22-10-8-12-30(22)25(32)19(6)17(3)4/h14,16-19,21-22,26H,7-13,15H2,1-6H3,(H,27,28)/t18-,19-,21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
(2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 445.65 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 58185505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).