3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid

C31H46N6O2S — CID 135143219

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
SMILESCCC1CCN(Cc2nccn2Cc2cc(C(c3ccc(N(N)CC)c(N)c3C)C(C)(C)C(=O)O)sc2C)CC1
InChIInChI=1S/C31H46N6O2S/c1-7-22-11-14-35(15-12-22)19-27-34-13-16-36(27)18-23-17-26(40-21(23)4)28(31(5,6)30(38)39)24-9-10-25(37(33)8-2)29(32)20(24)3/h9-10,13,16-17,22,28H,7-8,11-12,14-15,18-19,32-33H2,1-6H3,(H,38,39)
InChIKeyMAPBGTLTFJCIRK-UHFFFAOYSA-N
MW566.82 g/mol
LogP5.76
Rot. Bonds11

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 135143219) has the molecular formula C31H46N6O2S and a molecular weight of 566.82 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
PubChem CID135143219
Molecular FormulaC31H46N6O2S
Molecular Weight566.82 g/mol
Exact Mass566.34
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
SMILESCCC1CCN(Cc2nccn2Cc2cc(C(c3ccc(N(N)CC)c(N)c3C)C(C)(C)C(=O)O)sc2C)CC1
InChIInChI=1S/C31H46N6O2S/c1-7-22-11-14-35(15-12-22)19-27-34-13-16-36(27)18-23-17-26(40-21(23)4)28(31(5,6)30(38)39)24-9-10-25(37(33)8-2)29(32)20(24)3/h9-10,13,16-17,22,28H,7-8,11-12,14-15,18-19,32-33H2,1-6H3,(H,38,39)
InChIKeyMAPBGTLTFJCIRK-UHFFFAOYSA-N
XLogP5.76
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid (CID 135143219) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid is CCC1CCN(Cc2nccn2Cc2cc(C(c3ccc(N(N)CC)c(N)c3C)C(C)(C)C(=O)O)sc2C)CC1.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is MAPBGTLTFJCIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O2S/c1-7-22-11-14-35(15-12-22)19-27-34-13-16-36(27)18-23-17-26(40-21(23)4)28(31(5,6)30(38)39)24-9-10-25(37(33)8-2)29(32)20(24)3/h9-10,13,16-17,22,28H,7-8,11-12,14-15,18-19,32-33H2,1-6H3,(H,38,39).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 566.82 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135143219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).