benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid

C29H34N6O3 — CID 121387819

IUPACbenzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid
SMILESCNC(=O)CCCCC[C@@H](c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H34N6O3/c1-30-27(36)12-8-4-7-11-26(35(29(37)38)20-21-9-5-3-6-10-21)28-31-19-25(32-28)23-15-13-22(14-16-23)24-17-18-34(2)33-24/h3,5-6,9-10,13-19,26H,4,7-8,11-12,20H2,1-2H3,(H,30,36)(H,31,32)(H,37,38)/t26-/m0/s1
InChIKeyCZWRUBURPFAXPN-SANMLTNESA-N
MW514.63 g/mol
LogP5.39
Rot. Bonds12

About benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid

benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid (PubChem CID 121387819) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid
PubChem CID121387819
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Namebenzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid
SMILESCNC(=O)CCCCC[C@@H](c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H34N6O3/c1-30-27(36)12-8-4-7-11-26(35(29(37)38)20-21-9-5-3-6-10-21)28-31-19-25(32-28)23-15-13-22(14-16-23)24-17-18-34(2)33-24/h3,5-6,9-10,13-19,26H,4,7-8,11-12,20H2,1-2H3,(H,30,36)(H,31,32)(H,37,38)/t26-/m0/s1
InChIKeyCZWRUBURPFAXPN-SANMLTNESA-N
XLogP5.39
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.39
H-Bond Donors ≤ 53
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 benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid?
The IUPAC name of benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid (CID 121387819) is benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid.
What is the SMILES notation for benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid?
The canonical SMILES for benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid is CNC(=O)CCCCC[C@@H](c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid?
The InChIKey is CZWRUBURPFAXPN-SANMLTNESA-N. The full InChI is InChI=1S/C29H34N6O3/c1-30-27(36)12-8-4-7-11-26(35(29(37)38)20-21-9-5-3-6-10-21)28-31-19-25(32-28)23-15-13-22(14-16-23)24-17-18-34(2)33-24/h3,5-6,9-10,13-19,26H,4,7-8,11-12,20H2,1-2H3,(H,30,36)(H,31,32)(H,37,38)/t26-/m0/s1.
What are the key properties of benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid?
benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid has a molecular weight of 514.63 g/mol, XLogP of 5.39, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid is sourced from PubChem (CID 121387819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).