tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate

C35H35FN6O6 — CID 20748417

IUPACtert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)C(CNC(=O)c1ccc(CCC(=O)Nc2ncc(OCc3ccccc3)cn2)cc1)Nc1nc2cccc(F)c2o1
InChIInChI=1S/C35H35FN6O6/c1-35(2,3)48-32(45)28(41-34-40-27-11-7-10-26(36)30(27)47-34)20-37-31(44)24-15-12-22(13-16-24)14-17-29(43)42-33-38-18-25(19-39-33)46-21-23-8-5-4-6-9-23/h4-13,15-16,18-19,28H,14,17,20-21H2,1-3H3,(H,37,44)(H,40,41)(H,38,39,42,43)
InChIKeyZLEXFODGBJJJQB-UHFFFAOYSA-N
MW654.70 g/mol
LogP5.46
Rot. Bonds13

About tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate

tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate (PubChem CID 20748417) has the molecular formula C35H35FN6O6 and a molecular weight of 654.70 g/mol. Its IUPAC name is tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate
PubChem CID20748417
Molecular FormulaC35H35FN6O6
Molecular Weight654.70 g/mol
Exact Mass654.26
IUPAC Nametert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)C(CNC(=O)c1ccc(CCC(=O)Nc2ncc(OCc3ccccc3)cn2)cc1)Nc1nc2cccc(F)c2o1
InChIInChI=1S/C35H35FN6O6/c1-35(2,3)48-32(45)28(41-34-40-27-11-7-10-26(36)30(27)47-34)20-37-31(44)24-15-12-22(13-16-24)14-17-29(43)42-33-38-18-25(19-39-33)46-21-23-8-5-4-6-9-23/h4-13,15-16,18-19,28H,14,17,20-21H2,1-3H3,(H,37,44)(H,40,41)(H,38,39,42,43)
InChIKeyZLEXFODGBJJJQB-UHFFFAOYSA-N
XLogP5.46
TPSA157.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.70
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate 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

VU0366058
CID 57328392
(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(2R)-1-(benzyloxy)-3-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]-3-cyclohexylpropanamide
CID 11753412
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(1-benzyl-2-oxazolo[4,5-b]pyridin-2-yl-2-oxo-ethyl)-acetamide
CID 10577682
Ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
CID 934269
2-(Benzooxazol-2-ylamino)-4-(4-methyl-piperazin-1-ylmethyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 3789761
Ethyl 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-1,3-benzoxazole-5-carboxylate
CID 9978600
5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine
CID 10044577
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid
CID 10744911
5-fluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine
CID 11725484
(S)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((3-(5-(5-fluoro-2-isopropoxyphenyl)pyridin-2-yl)-2-oxooxazolidin-5-yl)methyl)benzamide
CID 25150901
rac-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((3-(5-(5-fluoro-2-isopropoxyphenyl)pyridin-2-yl)-2-oxooxazolidin-5-yl)methyl)benzamide
CID 25152860
(R)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((3-(5-(5-fluoro-2-isopropoxyphenyl)pyridin-2-yl)-2-oxooxazolidin-5-yl)methyl)benzamide
CID 25153700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate (CID 20748417) is tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate is CC(C)(C)OC(=O)C(CNC(=O)c1ccc(CCC(=O)Nc2ncc(OCc3ccccc3)cn2)cc1)Nc1nc2cccc(F)c2o1.
What is the InChIKey of tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate?
The InChIKey is ZLEXFODGBJJJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O6/c1-35(2,3)48-32(45)28(41-34-40-27-11-7-10-26(36)30(27)47-34)20-37-31(44)24-15-12-22(13-16-24)14-17-29(43)42-33-38-18-25(19-39-33)46-21-23-8-5-4-6-9-23/h4-13,15-16,18-19,28H,14,17,20-21H2,1-3H3,(H,37,44)(H,40,41)(H,38,39,42,43).
What are the key properties of tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate?
tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate has a molecular weight of 654.70 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-3-[[4-[3-oxo-3-[(5-phenylmethoxypyrimidin-2-yl)amino]propyl]benzoyl]amino]propanoate is sourced from PubChem (CID 20748417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).