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

C29H35N5O6 — CID 23733936

IUPAC3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C29H35N5O6/c1-29(2,3)26-18-25(31(4)30-26)28(37)33(11-10-27(35)36)19-20-6-5-7-21(16-20)22-8-9-23(24(17-22)34(38)39)32-12-14-40-15-13-32/h5-9,16-18H,10-15,19H2,1-4H3,(H,35,36)
InChIKeyTVTKNTNNBNJUEH-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.25
Rot. Bonds9

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

3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid (PubChem CID 23733936) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid
PubChem CID23733936
Molecular FormulaC29H35N5O6
Molecular Weight549.63 g/mol
Exact Mass549.26
IUPAC Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C29H35N5O6/c1-29(2,3)26-18-25(31(4)30-26)28(37)33(11-10-27(35)36)19-20-6-5-7-21(16-20)22-8-9-23(24(17-22)34(38)39)32-12-14-40-15-13-32/h5-9,16-18H,10-15,19H2,1-4H3,(H,35,36)
InChIKeyTVTKNTNNBNJUEH-UHFFFAOYSA-N
XLogP4.25
TPSA131.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-nitrophenyl)phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid (CID 23733936) is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)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-nitrophenyl)phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid?
The InChIKey is TVTKNTNNBNJUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-29(2,3)26-18-25(31(4)30-26)28(37)33(11-10-27(35)36)19-20-6-5-7-21(16-20)22-8-9-23(24(17-22)34(38)39)32-12-14-40-15-13-32/h5-9,16-18H,10-15,19H2,1-4H3,(H,35,36).
What are the key properties of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid?
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 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-nitrophenyl)phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 23733936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).