(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate

C21H20F3N5O5 — CID 87582713

IUPAC(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)OC(=O)C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C21H20F3N5O5/c22-21(23,24)19(33)34-17(31)10-15(12-5-2-1-3-6-12)29-16(30)11-27-18(32)13-7-4-8-14(9-13)28-20(25)26/h1-9,15H,10-11H2,(H,27,32)(H,29,30)(H4,25,26,28)
InChIKeyGUMSBSFTMFRSDZ-UHFFFAOYSA-N
MW479.42 g/mol
LogP1.20
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate

(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 87582713) has the molecular formula C21H20F3N5O5 and a molecular weight of 479.42 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID87582713
Molecular FormulaC21H20F3N5O5
Molecular Weight479.42 g/mol
Exact Mass479.14
IUPAC Name(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)OC(=O)C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C21H20F3N5O5/c22-21(23,24)19(33)34-17(31)10-15(12-5-2-1-3-6-12)29-16(30)11-27-18(32)13-7-4-8-14(9-13)28-20(25)26/h1-9,15H,10-11H2,(H,27,32)(H,29,30)(H4,25,26,28)
InChIKeyGUMSBSFTMFRSDZ-UHFFFAOYSA-N
XLogP1.20
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate
CID 19357362
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745487
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 87582713) is (2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate is NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)OC(=O)C(F)(F)F)c2ccccc2)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is GUMSBSFTMFRSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O5/c22-21(23,24)19(33)34-17(31)10-15(12-5-2-1-3-6-12)29-16(30)11-27-18(32)13-7-4-8-14(9-13)28-20(25)26/h1-9,15H,10-11H2,(H,27,32)(H,29,30)(H4,25,26,28).
What are the key properties of (2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate?
(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 479.42 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 87582713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).