2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid

C26H35N3O4 — CID 90374973

IUPAC2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCCN(Cc1ccccc1)C1CC1)Cc1cc(C(=O)O)ccn1
InChIInChI=1S/C26H35N3O4/c1-26(2,3)33-25(32)29(19-22-17-21(24(30)31)13-14-27-22)16-8-7-15-28(23-11-12-23)18-20-9-5-4-6-10-20/h4-6,9-10,13-14,17,23H,7-8,11-12,15-16,18-19H2,1-3H3,(H,30,31)
InChIKeyMDXZYPZXKGXNKI-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.96
Rot. Bonds11

About 2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid

2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 90374973) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
PubChem CID90374973
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCCN(Cc1ccccc1)C1CC1)Cc1cc(C(=O)O)ccn1
InChIInChI=1S/C26H35N3O4/c1-26(2,3)33-25(32)29(19-22-17-21(24(30)31)13-14-27-22)16-8-7-15-28(23-11-12-23)18-20-9-5-4-6-10-20/h4-6,9-10,13-14,17,23H,7-8,11-12,15-16,18-19H2,1-3H3,(H,30,31)
InChIKeyMDXZYPZXKGXNKI-UHFFFAOYSA-N
XLogP4.96
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
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 2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid (CID 90374973) is 2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid is CC(C)(C)OC(=O)N(CCCCN(Cc1ccccc1)C1CC1)Cc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is MDXZYPZXKGXNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-26(2,3)33-25(32)29(19-22-17-21(24(30)31)13-14-27-22)16-8-7-15-28(23-11-12-23)18-20-9-5-4-6-10-20/h4-6,9-10,13-14,17,23H,7-8,11-12,15-16,18-19H2,1-3H3,(H,30,31).
What are the key properties of 2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 453.58 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90374973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).