benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid

C28H32N6O3 — CID 118453302

IUPACbenzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid
SMILESCNC(=O)CCCCC[C@@H](c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H32N6O3/c1-29-26(35)11-7-3-6-10-25(34(28(36)37)19-20-8-4-2-5-9-20)27-30-18-24(32-27)22-14-12-21(13-15-22)23-16-17-31-33-23/h2,4-5,8-9,12-18,25H,3,6-7,10-11,19H2,1H3,(H,29,35)(H,30,32)(H,31,33)(H,36,37)/t25-/m0/s1
InChIKeyFMZZXQUXNYAHRN-VWLOTQADSA-N
MW500.60 g/mol
LogP5.38
Rot. Bonds12

About benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid

benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid (PubChem CID 118453302) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid
PubChem CID118453302
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Namebenzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid
SMILESCNC(=O)CCCCC[C@@H](c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H32N6O3/c1-29-26(35)11-7-3-6-10-25(34(28(36)37)19-20-8-4-2-5-9-20)27-30-18-24(32-27)22-14-12-21(13-15-22)23-16-17-31-33-23/h2,4-5,8-9,12-18,25H,3,6-7,10-11,19H2,1H3,(H,29,35)(H,30,32)(H,31,33)(H,36,37)/t25-/m0/s1
InChIKeyFMZZXQUXNYAHRN-VWLOTQADSA-N
XLogP5.38
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid?
The IUPAC name of benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid (CID 118453302) is benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid.
What is the SMILES notation for benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid?
The canonical SMILES for benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid is CNC(=O)CCCCC[C@@H](c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid?
The InChIKey is FMZZXQUXNYAHRN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-29-26(35)11-7-3-6-10-25(34(28(36)37)19-20-8-4-2-5-9-20)27-30-18-24(32-27)22-14-12-21(13-15-22)23-16-17-31-33-23/h2,4-5,8-9,12-18,25H,3,6-7,10-11,19H2,1H3,(H,29,35)(H,30,32)(H,31,33)(H,36,37)/t25-/m0/s1.
What are the key properties of benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid?
benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid has a molecular weight of 500.60 g/mol, XLogP of 5.38, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid is sourced from PubChem (CID 118453302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).