(7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide

C31H35N7O2 — CID 171356854

IUPAC(7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C31H35N7O2/c1-32-29(39)11-4-2-3-10-27(36-30(40)17-14-23-20-33-26-9-6-5-8-25(23)26)31-34-21-28(37-31)22-12-15-24(16-13-22)38-19-7-18-35-38/h5-9,12-13,15-16,18-21,27,33H,2-4,10-11,14,17H2,1H3,(H,32,39)(H,34,37)(H,36,40)/t27-/m0/s1
InChIKeyCXGCPFUYZATRCE-MHZLTWQESA-N
MW537.67 g/mol
LogP5.23
Rot. Bonds13

About (7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide

(7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide (PubChem CID 171356854) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is (7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide.

Molecular Properties

Compound Name(7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide
PubChem CID171356854
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Name(7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C31H35N7O2/c1-32-29(39)11-4-2-3-10-27(36-30(40)17-14-23-20-33-26-9-6-5-8-25(23)26)31-34-21-28(37-31)22-12-15-24(16-13-22)38-19-7-18-35-38/h5-9,12-13,15-16,18-21,27,33H,2-4,10-11,14,17H2,1H3,(H,32,39)(H,34,37)(H,36,40)/t27-/m0/s1
InChIKeyCXGCPFUYZATRCE-MHZLTWQESA-N
XLogP5.23
TPSA120.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 55.23
H-Bond Donors ≤ 54
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 (7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide?
The IUPAC name of (7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide (CID 171356854) is (7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide.
What is the SMILES notation for (7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide?
The canonical SMILES for (7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide is CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1.
What is the InChIKey of (7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide?
The InChIKey is CXGCPFUYZATRCE-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N7O2/c1-32-29(39)11-4-2-3-10-27(36-30(40)17-14-23-20-33-26-9-6-5-8-25(23)26)31-34-21-28(37-31)22-12-15-24(16-13-22)38-19-7-18-35-38/h5-9,12-13,15-16,18-21,27,33H,2-4,10-11,14,17H2,1H3,(H,32,39)(H,34,37)(H,36,40)/t27-/m0/s1.
What are the key properties of (7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide?
(7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide has a molecular weight of 537.67 g/mol, XLogP of 5.23, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide is sourced from PubChem (CID 171356854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).