3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide

C22H28ClN7O4 — CID 88964614

IUPAC3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
SMILESC/C(=C\[C@H]1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1)CCc1ccc(OC[C@@H](O)CO)cc1
InChIInChI=1S/C22H28ClN7O4/c1-12(2-3-13-4-6-16(7-5-13)34-11-15(32)10-31)8-14-9-26-22(27-14)30-21(33)17-19(24)29-20(25)18(23)28-17/h4-8,14-15,31-32H,2-3,9-11H2,1H3,(H4,24,25,29)(H2,26,27,30,33)/b12-8+/t14-,15-/m0/s1
InChIKeyOZJSNHYQDLEYQD-BWSMEOODSA-N
MW489.96 g/mol
LogP0.66
Rot. Bonds9

About 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide (PubChem CID 88964614) has the molecular formula C22H28ClN7O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
PubChem CID88964614
Molecular FormulaC22H28ClN7O4
Molecular Weight489.96 g/mol
Exact Mass489.19
IUPAC Name3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
SMILESC/C(=C\[C@H]1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1)CCc1ccc(OC[C@@H](O)CO)cc1
InChIInChI=1S/C22H28ClN7O4/c1-12(2-3-13-4-6-16(7-5-13)34-11-15(32)10-31)8-14-9-26-22(27-14)30-21(33)17-19(24)29-20(25)18(23)28-17/h4-8,14-15,31-32H,2-3,9-11H2,1H3,(H4,24,25,29)(H2,26,27,30,33)/b12-8+/t14-,15-/m0/s1
InChIKeyOZJSNHYQDLEYQD-BWSMEOODSA-N
XLogP0.66
TPSA181.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide (CID 88964614) is 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide is C/C(=C\[C@H]1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1)CCc1ccc(OC[C@@H](O)CO)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is OZJSNHYQDLEYQD-BWSMEOODSA-N. The full InChI is InChI=1S/C22H28ClN7O4/c1-12(2-3-13-4-6-16(7-5-13)34-11-15(32)10-31)8-14-9-26-22(27-14)30-21(33)17-19(24)29-20(25)18(23)28-17/h4-8,14-15,31-32H,2-3,9-11H2,1H3,(H4,24,25,29)(H2,26,27,30,33)/b12-8+/t14-,15-/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 489.96 g/mol, XLogP of 0.66, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 88964614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).