4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid

C39H46N2O5 — CID 10817684

IUPAC4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid
SMILESCCOC(=O)c1cn(CCCC(=O)O)cc1C(=O)c1ccc(NC(c2ccc(CC(C)C)cc2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C39H46N2O5/c1-6-46-39(45)35-25-41(21-7-8-36(42)43)24-34(35)38(44)32-17-19-33(20-18-32)40-37(30-13-9-28(10-14-30)22-26(2)3)31-15-11-29(12-16-31)23-27(4)5/h9-20,24-27,37,40H,6-8,21-23H2,1-5H3,(H,42,43)
InChIKeyRZIJLITZOAMFTB-UHFFFAOYSA-N
MW622.81 g/mol
LogP8.36
Rot. Bonds16

About 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid

4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid (PubChem CID 10817684) has the molecular formula C39H46N2O5 and a molecular weight of 622.81 g/mol. Its IUPAC name is 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid
PubChem CID10817684
Molecular FormulaC39H46N2O5
Molecular Weight622.81 g/mol
Exact Mass622.34
IUPAC Name4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid
SMILESCCOC(=O)c1cn(CCCC(=O)O)cc1C(=O)c1ccc(NC(c2ccc(CC(C)C)cc2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C39H46N2O5/c1-6-46-39(45)35-25-41(21-7-8-36(42)43)24-34(35)38(44)32-17-19-33(20-18-32)40-37(30-13-9-28(10-14-30)22-26(2)3)31-15-11-29(12-16-31)23-27(4)5/h9-20,24-27,37,40H,6-8,21-23H2,1-5H3,(H,42,43)
InChIKeyRZIJLITZOAMFTB-UHFFFAOYSA-N
XLogP8.36
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
CID 10940186
ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate
CID 56998684
ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
CID 19024837
4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
CID 19024747
4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024781
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid
CID 11005386
4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid
CID 139750262
4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 67839955
(5S)-5-amino-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 28931162
2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
CID 19755648
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate
CID 10897067
4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 57040532

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid (CID 10817684) is 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid is CCOC(=O)c1cn(CCCC(=O)O)cc1C(=O)c1ccc(NC(c2ccc(CC(C)C)cc2)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid?
The InChIKey is RZIJLITZOAMFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O5/c1-6-46-39(45)35-25-41(21-7-8-36(42)43)24-34(35)38(44)32-17-19-33(20-18-32)40-37(30-13-9-28(10-14-30)22-26(2)3)31-15-11-29(12-16-31)23-27(4)5/h9-20,24-27,37,40H,6-8,21-23H2,1-5H3,(H,42,43).
What are the key properties of 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid?
4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid has a molecular weight of 622.81 g/mol, XLogP of 8.36, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid is sourced from PubChem (CID 10817684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).