methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate

C39H42N2O5 — CID 69126611

IUPACmethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCCNC(=O)C2(Cc3ccccc3)CCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C39H42N2O5/c1-45-37(43)35(41-34-18-9-8-17-33(34)36(42)31-15-6-3-7-16-31)27-29-19-21-32(22-20-29)46-26-12-25-40-38(44)39(23-10-11-24-39)28-30-13-4-2-5-14-30/h2-9,13-22,35,41H,10-12,23-28H2,1H3,(H,40,44)/t35-/m0/s1
InChIKeyFVYHIDNBOHCBCP-DHUJRADRSA-N
MW618.77 g/mol
LogP6.80
Rot. Bonds15

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate (PubChem CID 69126611) has the molecular formula C39H42N2O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate
PubChem CID69126611
Molecular FormulaC39H42N2O5
Molecular Weight618.77 g/mol
Exact Mass618.31
IUPAC Namemethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCCNC(=O)C2(Cc3ccccc3)CCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C39H42N2O5/c1-45-37(43)35(41-34-18-9-8-17-33(34)36(42)31-15-6-3-7-16-31)27-29-19-21-32(22-20-29)46-26-12-25-40-38(44)39(23-10-11-24-39)28-30-13-4-2-5-14-30/h2-9,13-22,35,41H,10-12,23-28H2,1H3,(H,40,44)/t35-/m0/s1
InChIKeyFVYHIDNBOHCBCP-DHUJRADRSA-N
XLogP6.80
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate
CID 69128695
2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid
CID 69127578
methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
CID 69128324
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate
CID 69125831
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate
CID 69127471
methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate
CID 69126137
methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate
CID 69128332
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate
CID 69125663
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate
CID 69126571
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127541
methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate
CID 69126924

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate (CID 69126611) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCNC(=O)C2(Cc3ccccc3)CCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate?
The InChIKey is FVYHIDNBOHCBCP-DHUJRADRSA-N. The full InChI is InChI=1S/C39H42N2O5/c1-45-37(43)35(41-34-18-9-8-17-33(34)36(42)31-15-6-3-7-16-31)27-29-19-21-32(22-20-29)46-26-12-25-40-38(44)39(23-10-11-24-39)28-30-13-4-2-5-14-30/h2-9,13-22,35,41H,10-12,23-28H2,1H3,(H,40,44)/t35-/m0/s1.
What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate?
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate has a molecular weight of 618.77 g/mol, XLogP of 6.80, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69126611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).