[3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate

C24H28F3N5O4 — CID 67583328

IUPAC[3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate
SMILESCC(C)(C)CC(=O)N(NC=O)[C@@H](Cc1ccccc1)C(=O)Oc1cc(N=C(N)N)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N5O4/c1-23(2,3)13-20(34)32(30-14-33)19(9-15-7-5-4-6-8-15)21(35)36-18-11-16(24(25,26)27)10-17(12-18)31-22(28)29/h4-8,10-12,14,19H,9,13H2,1-3H3,(H,30,33)(H4,28,29,31)/t19-/m0/s1
InChIKeyYCEOATZSUFYSKA-IBGZPJMESA-N
MW507.51 g/mol
LogP3.05
Rot. Bonds9

About [3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate

[3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate (PubChem CID 67583328) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is [3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate
PubChem CID67583328
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name[3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate
SMILESCC(C)(C)CC(=O)N(NC=O)[C@@H](Cc1ccccc1)C(=O)Oc1cc(N=C(N)N)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N5O4/c1-23(2,3)13-20(34)32(30-14-33)19(9-15-7-5-4-6-8-15)21(35)36-18-11-16(24(25,26)27)10-17(12-18)31-22(28)29/h4-8,10-12,14,19H,9,13H2,1-3H3,(H,30,33)(H4,28,29,31)/t19-/m0/s1
InChIKeyYCEOATZSUFYSKA-IBGZPJMESA-N
XLogP3.05
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate
CID 67583308
[3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate
CID 67584315
(2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid
CID 70071041
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate
CID 91059743
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
2-(benzylamino)-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 113268835
3-(4-tert-butylphenyl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 69342374
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
CID 87431527
ethyl 3-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 102436674
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363

Frequently Asked Questions

What is the IUPAC name of [3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate?
The IUPAC name of [3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate (CID 67583328) is [3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate.
What is the SMILES notation for [3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate?
The canonical SMILES for [3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate is CC(C)(C)CC(=O)N(NC=O)[C@@H](Cc1ccccc1)C(=O)Oc1cc(N=C(N)N)cc(C(F)(F)F)c1.
What is the InChIKey of [3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate?
The InChIKey is YCEOATZSUFYSKA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-23(2,3)13-20(34)32(30-14-33)19(9-15-7-5-4-6-8-15)21(35)36-18-11-16(24(25,26)27)10-17(12-18)31-22(28)29/h4-8,10-12,14,19H,9,13H2,1-3H3,(H,30,33)(H4,28,29,31)/t19-/m0/s1.
What are the key properties of [3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate?
[3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate has a molecular weight of 507.51 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate is sourced from PubChem (CID 67583328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).