tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C32H41N3O5 — CID 140704218

IUPACtert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCOc1cccc(-c2ccc(CC(N)c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cc2)c1
InChIInChI=1S/C32H41N3O5/c1-8-38-25-12-9-11-24(20-25)23-17-15-22(16-18-23)19-26(33)27-13-10-14-28(34-27)35(30(37)40-32(5,6)7)21-29(36)39-31(2,3)4/h9-18,20,26H,8,19,21,33H2,1-7H3
InChIKeyZCHMEFRPYNGEBN-UHFFFAOYSA-N
MW547.70 g/mol
LogP6.47
Rot. Bonds9

About tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 140704218) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID140704218
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Nametert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCOc1cccc(-c2ccc(CC(N)c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cc2)c1
InChIInChI=1S/C32H41N3O5/c1-8-38-25-12-9-11-24(20-25)23-17-15-22(16-18-23)19-26(33)27-13-10-14-28(34-27)35(30(37)40-32(5,6)7)21-29(36)39-31(2,3)4/h9-18,20,26H,8,19,21,33H2,1-7H3
InChIKeyZCHMEFRPYNGEBN-UHFFFAOYSA-N
XLogP6.47
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131746340
tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 140704203
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate
CID 86716526
2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 118689988
tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131746351
tert-butyl 2-[[6-[2-(4-hexan-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672258
tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672245
tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672252
tert-butyl 2-[[6-[2-[4-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86668238
tert-butyl 2-[[6-[2-[4-(1-benzylcyclopropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672237
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 118690010
tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 140704218) is tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCOc1cccc(-c2ccc(CC(N)c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cc2)c1.
What is the InChIKey of tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is ZCHMEFRPYNGEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-8-38-25-12-9-11-24(20-25)23-17-15-22(16-18-23)19-26(33)27-13-10-14-28(34-27)35(30(37)40-32(5,6)7)21-29(36)39-31(2,3)4/h9-18,20,26H,8,19,21,33H2,1-7H3.
What are the key properties of tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 547.70 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 140704218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).