3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid

C30H31F3N4O6 — CID 18315162

IUPAC3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccc(C(F)(F)F)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H31F3N4O6/c1-19-5-3-4-6-23(19)35-29(42)36-24-12-9-21(15-25(24)43-2)16-26(38)34-17-27(39)37(14-13-28(40)41)18-20-7-10-22(11-8-20)30(31,32)33/h3-12,15H,13-14,16-18H2,1-2H3,(H,34,38)(H,40,41)(H2,35,36,42)
InChIKeyMJEXDSYCMDEERZ-UHFFFAOYSA-N
MW600.59 g/mol
LogP4.83
Rot. Bonds12

About 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid

3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid (PubChem CID 18315162) has the molecular formula C30H31F3N4O6 and a molecular weight of 600.59 g/mol. Its IUPAC name is 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
PubChem CID18315162
Molecular FormulaC30H31F3N4O6
Molecular Weight600.59 g/mol
Exact Mass600.22
IUPAC Name3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccc(C(F)(F)F)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H31F3N4O6/c1-19-5-3-4-6-23(19)35-29(42)36-24-12-9-21(15-25(24)43-2)16-26(38)34-17-27(39)37(14-13-28(40)41)18-20-7-10-22(11-8-20)30(31,32)33/h3-12,15H,13-14,16-18H2,1-2H3,(H,34,38)(H,40,41)(H2,35,36,42)
InChIKeyMJEXDSYCMDEERZ-UHFFFAOYSA-N
XLogP4.83
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.59
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid (CID 18315162) is 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid is COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccc(C(F)(F)F)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid?
The InChIKey is MJEXDSYCMDEERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O6/c1-19-5-3-4-6-23(19)35-29(42)36-24-12-9-21(15-25(24)43-2)16-26(38)34-17-27(39)37(14-13-28(40)41)18-20-7-10-22(11-8-20)30(31,32)33/h3-12,15H,13-14,16-18H2,1-2H3,(H,34,38)(H,40,41)(H2,35,36,42).
What are the key properties of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid?
3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid has a molecular weight of 600.59 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 18315162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).