3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid

C31H38F3N5O2 — CID 135142112

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4cc(C(F)(F)F)ccc4N3)c2)C(C)C(=O)O)c(C)c1N
InChIInChI=1S/C31H38F3N5O2/c1-5-39(36)27-13-11-25(19(3)29(27)35)28(20(4)30(40)41)22-9-8-18(2)23(15-22)17-38-14-6-7-21-16-24(31(32,33)34)10-12-26(21)37-38/h8-13,15-16,20,28,37H,5-7,14,17,35-36H2,1-4H3,(H,40,41)
InChIKeyAYDFJHCXLCCIAD-UHFFFAOYSA-N
MW569.67 g/mol
LogP6.23
Rot. Bonds8

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 135142112) has the molecular formula C31H38F3N5O2 and a molecular weight of 569.67 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID135142112
Molecular FormulaC31H38F3N5O2
Molecular Weight569.67 g/mol
Exact Mass569.30
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4cc(C(F)(F)F)ccc4N3)c2)C(C)C(=O)O)c(C)c1N
InChIInChI=1S/C31H38F3N5O2/c1-5-39(36)27-13-11-25(19(3)29(27)35)28(20(4)30(40)41)22-9-8-18(2)23(15-22)17-38-14-6-7-21-16-24(31(32,33)34)10-12-26(21)37-38/h8-13,15-16,20,28,37H,5-7,14,17,35-36H2,1-4H3,(H,40,41)
InChIKeyAYDFJHCXLCCIAD-UHFFFAOYSA-N
XLogP6.23
TPSA107.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid (CID 135142112) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid is CCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4cc(C(F)(F)F)ccc4N3)c2)C(C)C(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is AYDFJHCXLCCIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O2/c1-5-39(36)27-13-11-25(19(3)29(27)35)28(20(4)30(40)41)22-9-8-18(2)23(15-22)17-38-14-6-7-21-16-24(31(32,33)34)10-12-26(21)37-38/h8-13,15-16,20,28,37H,5-7,14,17,35-36H2,1-4H3,(H,40,41).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 569.67 g/mol, XLogP of 6.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 135142112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).