2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C34H38N4O6S — CID 118690010

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCc1cccc(-c2ccc(CN(Cc3cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C34H38N4O6S/c1-5-10-25-11-8-12-28(21-25)27-18-16-26(17-19-27)22-37(45(42,43)31-15-6-7-20-35-31)23-29-13-9-14-30(36-29)38(24-32(39)40)33(41)44-34(2,3)4/h6-9,11-21H,5,10,22-24H2,1-4H3,(H,39,40)
InChIKeyJOQBSOLCYXVQIG-UHFFFAOYSA-N
MW630.77 g/mol
LogP6.31
Rot. Bonds12

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 118690010) has the molecular formula C34H38N4O6S and a molecular weight of 630.77 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID118690010
Molecular FormulaC34H38N4O6S
Molecular Weight630.77 g/mol
Exact Mass630.25
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCc1cccc(-c2ccc(CN(Cc3cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C34H38N4O6S/c1-5-10-25-11-8-12-28(21-25)27-18-16-26(17-19-27)22-37(45(42,43)31-15-6-7-20-35-31)23-29-13-9-14-30(36-29)38(24-32(39)40)33(41)44-34(2,3)4/h6-9,11-21H,5,10,22-24H2,1-4H3,(H,39,40)
InChIKeyJOQBSOLCYXVQIG-UHFFFAOYSA-N
XLogP6.31
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 118690010) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCCc1cccc(-c2ccc(CN(Cc3cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is JOQBSOLCYXVQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6S/c1-5-10-25-11-8-12-28(21-25)27-18-16-26(17-19-27)22-37(45(42,43)31-15-6-7-20-35-31)23-29-13-9-14-30(36-29)38(24-32(39)40)33(41)44-34(2,3)4/h6-9,11-21H,5,10,22-24H2,1-4H3,(H,39,40).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 630.77 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 118690010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).