ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate

C49H52N4O5 — CID 90731577

IUPACethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@@](Nc3ccccc3C(=O)c3ccccc3)(C(=O)OCC)c3nc(-c4ccccc4)oc3C)cc2)c1
InChIInChI=1S/C49H52N4O5/c1-5-7-8-9-18-32-50-48(56)53(4)41-25-19-24-40(33-41)37-30-28-36(29-31-37)34-49(47(55)57-6-2,45-35(3)58-46(51-45)39-22-14-11-15-23-39)52-43-27-17-16-26-42(43)44(54)38-20-12-10-13-21-38/h10-17,19-31,33,52H,5-9,18,32,34H2,1-4H3,(H,50,56)/t49-/m0/s1
InChIKeyXNTADBODURFKGY-GGCSAXROSA-N
MW776.98 g/mol
LogP10.78
Rot. Bonds18

About ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate

ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate (PubChem CID 90731577) has the molecular formula C49H52N4O5 and a molecular weight of 776.98 g/mol. Its IUPAC name is ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate
PubChem CID90731577
Molecular FormulaC49H52N4O5
Molecular Weight776.98 g/mol
Exact Mass776.39
IUPAC Nameethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@@](Nc3ccccc3C(=O)c3ccccc3)(C(=O)OCC)c3nc(-c4ccccc4)oc3C)cc2)c1
InChIInChI=1S/C49H52N4O5/c1-5-7-8-9-18-32-50-48(56)53(4)41-25-19-24-40(33-41)37-30-28-36(29-31-37)34-49(47(55)57-6-2,45-35(3)58-46(51-45)39-22-14-11-15-23-39)52-43-27-17-16-26-42(43)44(54)38-20-12-10-13-21-38/h10-17,19-31,33,52H,5-9,18,32,34H2,1-4H3,(H,50,56)/t49-/m0/s1
InChIKeyXNTADBODURFKGY-GGCSAXROSA-N
XLogP10.78
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 91352781
(2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide
CID 10010407
1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea
CID 10462027
naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 91009461
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
CID 67304752
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643248
ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
CID 68964090
methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
CID 91429920

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate?
The IUPAC name of ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate (CID 90731577) is ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@@](Nc3ccccc3C(=O)c3ccccc3)(C(=O)OCC)c3nc(-c4ccccc4)oc3C)cc2)c1.
What is the InChIKey of ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate?
The InChIKey is XNTADBODURFKGY-GGCSAXROSA-N. The full InChI is InChI=1S/C49H52N4O5/c1-5-7-8-9-18-32-50-48(56)53(4)41-25-19-24-40(33-41)37-30-28-36(29-31-37)34-49(47(55)57-6-2,45-35(3)58-46(51-45)39-22-14-11-15-23-39)52-43-27-17-16-26-42(43)44(54)38-20-12-10-13-21-38/h10-17,19-31,33,52H,5-9,18,32,34H2,1-4H3,(H,50,56)/t49-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate?
ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate has a molecular weight of 776.98 g/mol, XLogP of 10.78, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoate is sourced from PubChem (CID 90731577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).