3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid

C35H40N6O5 — CID 23857058

IUPAC3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccncc3)c2)c1
InChIInChI=1S/C35H40N6O5/c1-35(2,3)31-22-30(39(4)38-31)34(45)41(15-12-32(42)43)23-24-6-5-7-26(20-24)27-8-9-29(40-16-18-46-19-17-40)28(21-27)37-33(44)25-10-13-36-14-11-25/h5-11,13-14,20-22H,12,15-19,23H2,1-4H3,(H,37,44)(H,42,43)
InChIKeyBXIBXGXOLQWEFG-UHFFFAOYSA-N
MW624.74 g/mol
LogP4.99
Rot. Bonds10

About 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid

3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid (PubChem CID 23857058) has the molecular formula C35H40N6O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
PubChem CID23857058
Molecular FormulaC35H40N6O5
Molecular Weight624.74 g/mol
Exact Mass624.31
IUPAC Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccncc3)c2)c1
InChIInChI=1S/C35H40N6O5/c1-35(2,3)31-22-30(39(4)38-31)34(45)41(15-12-32(42)43)23-24-6-5-7-26(20-24)27-8-9-29(40-16-18-46-19-17-40)28(21-27)37-33(44)25-10-13-36-14-11-25/h5-11,13-14,20-22H,12,15-19,23H2,1-4H3,(H,37,44)(H,42,43)
InChIKeyBXIBXGXOLQWEFG-UHFFFAOYSA-N
XLogP4.99
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid (CID 23857058) is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccncc3)c2)c1.
What is the InChIKey of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The InChIKey is BXIBXGXOLQWEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O5/c1-35(2,3)31-22-30(39(4)38-31)34(45)41(15-12-32(42)43)23-24-6-5-7-26(20-24)27-8-9-29(40-16-18-46-19-17-40)28(21-27)37-33(44)25-10-13-36-14-11-25/h5-11,13-14,20-22H,12,15-19,23H2,1-4H3,(H,37,44)(H,42,43).
What are the key properties of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid has a molecular weight of 624.74 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 23857058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).