(2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid

C39H50N6O6 — CID 70976346

IUPAC(2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid
SMILESCC(C)c1cccc(Oc2ccc(NC(=O)[C@@H](C)N(C(=O)O)C(C)(C)C)cn2)c1.CC(C)c1cccc(Oc2ccc(NC(=O)[C@@H](C)N)cn2)c1
InChIInChI=1S/C22H29N3O4.C17H21N3O2/c1-14(2)16-8-7-9-18(12-16)29-19-11-10-17(13-23-19)24-20(26)15(3)25(21(27)28)22(4,5)6;1-11(2)13-5-4-6-15(9-13)22-16-8-7-14(10-19-16)20-17(21)12(3)18/h7-15H,1-6H3,(H,24,26)(H,27,28);4-12H,18H2,1-3H3,(H,20,21)/t15-;12-/m11/s1
InChIKeyBBXBGPBLKHKDCG-BFHPKYLASA-N
MW698.87 g/mol
LogP8.39
Rot. Bonds11

About (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid

(2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid (PubChem CID 70976346) has the molecular formula C39H50N6O6 and a molecular weight of 698.87 g/mol. Its IUPAC name is (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name(2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid
PubChem CID70976346
Molecular FormulaC39H50N6O6
Molecular Weight698.87 g/mol
Exact Mass698.38
IUPAC Name(2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid
SMILESCC(C)c1cccc(Oc2ccc(NC(=O)[C@@H](C)N(C(=O)O)C(C)(C)C)cn2)c1.CC(C)c1cccc(Oc2ccc(NC(=O)[C@@H](C)N)cn2)c1
InChIInChI=1S/C22H29N3O4.C17H21N3O2/c1-14(2)16-8-7-9-18(12-16)29-19-11-10-17(13-23-19)24-20(26)15(3)25(21(27)28)22(4,5)6;1-11(2)13-5-4-6-15(9-13)22-16-8-7-14(10-19-16)20-17(21)12(3)18/h7-15H,1-6H3,(H,24,26)(H,27,28);4-12H,18H2,1-3H3,(H,20,21)/t15-;12-/m11/s1
InChIKeyBBXBGPBLKHKDCG-BFHPKYLASA-N
XLogP8.39
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic 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 (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid?
The IUPAC name of (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid (CID 70976346) is (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid is CC(C)c1cccc(Oc2ccc(NC(=O)[C@@H](C)N(C(=O)O)C(C)(C)C)cn2)c1.CC(C)c1cccc(Oc2ccc(NC(=O)[C@@H](C)N)cn2)c1.
What is the InChIKey of (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid?
The InChIKey is BBXBGPBLKHKDCG-BFHPKYLASA-N. The full InChI is InChI=1S/C22H29N3O4.C17H21N3O2/c1-14(2)16-8-7-9-18(12-16)29-19-11-10-17(13-23-19)24-20(26)15(3)25(21(27)28)22(4,5)6;1-11(2)13-5-4-6-15(9-13)22-16-8-7-14(10-19-16)20-17(21)12(3)18/h7-15H,1-6H3,(H,24,26)(H,27,28);4-12H,18H2,1-3H3,(H,20,21)/t15-;12-/m11/s1.
What are the key properties of (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid?
(2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid has a molecular weight of 698.87 g/mol, XLogP of 8.39, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[6-(3-propan-2-ylphenoxy)-3-pyridinyl]propanamide;tert-butyl-[(2R)-1-oxo-1-[[6-(3-propan-2-ylphenoxy)-3-pyridinyl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 70976346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).