[(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid

C22H37N5O4 — CID 68647011

IUPAC[(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid
SMILESCN1C=C2C(=O)N(C3CCN(C(=O)[C@@H](CCCCC(C)(C)C)NC(=O)O)CC3)CN2C1
InChIInChI=1S/C22H37N5O4/c1-22(2,3)10-6-5-7-17(23-21(30)31)19(28)25-11-8-16(9-12-25)27-15-26-14-24(4)13-18(26)20(27)29/h13,16-17,23H,5-12,14-15H2,1-4H3,(H,30,31)/t17-/m1/s1
InChIKeyIWEOGJGPLBWOAS-QGZVFWFLSA-N
MW435.57 g/mol
LogP2.07
Rot. Bonds7

About [(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid

[(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid (PubChem CID 68647011) has the molecular formula C22H37N5O4 and a molecular weight of 435.57 g/mol. Its IUPAC name is [(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid
PubChem CID68647011
Molecular FormulaC22H37N5O4
Molecular Weight435.57 g/mol
Exact Mass435.28
IUPAC Name[(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid
SMILESCN1C=C2C(=O)N(C3CCN(C(=O)[C@@H](CCCCC(C)(C)C)NC(=O)O)CC3)CN2C1
InChIInChI=1S/C22H37N5O4/c1-22(2,3)10-6-5-7-17(23-21(30)31)19(28)25-11-8-16(9-12-25)27-15-26-14-24(4)13-18(26)20(27)29/h13,16-17,23H,5-12,14-15H2,1-4H3,(H,30,31)/t17-/m1/s1
InChIKeyIWEOGJGPLBWOAS-QGZVFWFLSA-N
XLogP2.07
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid?
The IUPAC name of [(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid (CID 68647011) is [(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid is CN1C=C2C(=O)N(C3CCN(C(=O)[C@@H](CCCCC(C)(C)C)NC(=O)O)CC3)CN2C1.
What is the InChIKey of [(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid?
The InChIKey is IWEOGJGPLBWOAS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H37N5O4/c1-22(2,3)10-6-5-7-17(23-21(30)31)19(28)25-11-8-16(9-12-25)27-15-26-14-24(4)13-18(26)20(27)29/h13,16-17,23H,5-12,14-15H2,1-4H3,(H,30,31)/t17-/m1/s1.
What are the key properties of [(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid?
[(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid has a molecular weight of 435.57 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-7,7-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxooctan-2-yl]carbamic acid is sourced from PubChem (CID 68647011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).