tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate

C37H40BrN3O6 — CID 23975878

IUPACtert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2cccc3ccccc23)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C37H40BrN3O6/c1-36(2,3)47-32(43)20-21-37(35(44)41-39-24-28-10-6-9-25-8-4-5-11-31(25)28)33(26-12-16-29(38)17-13-26)46-34(40-37)27-14-18-30(19-15-27)45-23-7-22-42/h4-6,8-19,33,39,42H,7,20-24H2,1-3H3,(H,41,44)/t33-,37-/m0/s1
InChIKeyLHASCQLPWIJPHS-WNOXWKSXSA-N
MW702.65 g/mol
LogP6.56
Rot. Bonds13

About tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23975878) has the molecular formula C37H40BrN3O6 and a molecular weight of 702.65 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
PubChem CID23975878
Molecular FormulaC37H40BrN3O6
Molecular Weight702.65 g/mol
Exact Mass701.21
IUPAC Nametert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2cccc3ccccc23)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C37H40BrN3O6/c1-36(2,3)47-32(43)20-21-37(35(44)41-39-24-28-10-6-9-25-8-4-5-11-31(25)28)33(26-12-16-29(38)17-13-26)46-34(40-37)27-14-18-30(19-15-27)45-23-7-22-42/h4-6,8-19,33,39,42H,7,20-24H2,1-3H3,(H,41,44)/t33-,37-/m0/s1
InChIKeyLHASCQLPWIJPHS-WNOXWKSXSA-N
XLogP6.56
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.65
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]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

tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23947171
tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23919254
tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23806269
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23777191
tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate
CID 23864016
tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23777339
tert-butyl 3-[(4R,5R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23948018
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23807002
tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-[[(3,4-dichlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23947733
tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23919858
tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23777532
tert-butyl 3-[(4R,5R)-4-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23806624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23975878) is tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2cccc3ccccc23)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
The InChIKey is LHASCQLPWIJPHS-WNOXWKSXSA-N. The full InChI is InChI=1S/C37H40BrN3O6/c1-36(2,3)47-32(43)20-21-37(35(44)41-39-24-28-10-6-9-25-8-4-5-11-31(25)28)33(26-12-16-29(38)17-13-26)46-34(40-37)27-14-18-30(19-15-27)45-23-7-22-42/h4-6,8-19,33,39,42H,7,20-24H2,1-3H3,(H,41,44)/t33-,37-/m0/s1.
What are the key properties of tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 702.65 g/mol, XLogP of 6.56, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23975878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).