methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate

C24H28F3N5O5 — CID 15870968

IUPACmethyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)NC(=O)OCC(C)C
InChIInChI=1S/C24H28F3N5O5/c1-13(2)12-37-23(35)32-19(21(34)36-3)8-14-4-6-17(7-5-14)30-20(33)15-9-16(24(25,26)27)11-18(10-15)31-22(28)29/h4-7,9-11,13,19H,8,12H2,1-3H3,(H,30,33)(H,32,35)(H4,28,29,31)
InChIKeyXVEKABPPHQAHPD-UHFFFAOYSA-N
MW523.51 g/mol
LogP3.33
Rot. Bonds9

About methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate

methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate (PubChem CID 15870968) has the molecular formula C24H28F3N5O5 and a molecular weight of 523.51 g/mol. Its IUPAC name is methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate
PubChem CID15870968
Molecular FormulaC24H28F3N5O5
Molecular Weight523.51 g/mol
Exact Mass523.20
IUPAC Namemethyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)NC(=O)OCC(C)C
InChIInChI=1S/C24H28F3N5O5/c1-13(2)12-37-23(35)32-19(21(34)36-3)8-14-4-6-17(7-5-14)30-20(33)15-9-16(24(25,26)27)11-18(10-15)31-22(28)29/h4-7,9-11,13,19H,8,12H2,1-3H3,(H,30,33)(H,32,35)(H4,28,29,31)
InChIKeyXVEKABPPHQAHPD-UHFFFAOYSA-N
XLogP3.33
TPSA158.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[3-[(5-Oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 15870977
3-[4-(3-Guanidino-benzoylamino)-phenyl]-2-isopropoxycarbonylamino-propionic acid
CID 20667015
2-tert-Butoxycarbonylamino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 21191399
2-Acetylamino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 20666990
2-(3-tert-Butyl-ureido)-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 21191396
3-[[2-[[3-(Diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 22608390
2-Amino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 20666951
methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 71817811
methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 118734280
(2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 45142020
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 2-[(2E,9E)-11-methylidene-14-oxo-3-(phenylamino)-2,4,13-triazabicyclo[13.3.1]nonadeca-1(19),2,9,15,17-pentaen-13-yl]acetate
CID 71620485
methyl (2S)-2-[(3,5-diguanidinobenzoyl)amino]-3-phenyl-propanoate
CID 71596805

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate (CID 15870968) is methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate is COC(=O)C(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)NC(=O)OCC(C)C.
What is the InChIKey of methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate?
The InChIKey is XVEKABPPHQAHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O5/c1-13(2)12-37-23(35)32-19(21(34)36-3)8-14-4-6-17(7-5-14)30-20(33)15-9-16(24(25,26)27)11-18(10-15)31-22(28)29/h4-7,9-11,13,19H,8,12H2,1-3H3,(H,30,33)(H,32,35)(H4,28,29,31).
What are the key properties of methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate?
methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate has a molecular weight of 523.51 g/mol, XLogP of 3.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoate is sourced from PubChem (CID 15870968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).