2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide

C21H33F3N6O2 — CID 143988189

IUPAC2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
SMILESCC(Cc1ccc(C(F)(F)F)cc1)NC(=O)C(N)CC(=O)C1CC(CN)NNC(CN)C1
InChIInChI=1S/C21H33F3N6O2/c1-12(6-13-2-4-15(5-3-13)21(22,23)24)28-20(32)18(27)9-19(31)14-7-16(10-25)29-30-17(8-14)11-26/h2-5,12,14,16-18,29-30H,6-11,25-27H2,1H3,(H,28,32)
InChIKeyPSSCGPUDEXYPBI-UHFFFAOYSA-N
MW458.53 g/mol
LogP0.20
Rot. Bonds9

About 2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide

2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide (PubChem CID 143988189) has the molecular formula C21H33F3N6O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide.

Molecular Properties

Compound Name2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
PubChem CID143988189
Molecular FormulaC21H33F3N6O2
Molecular Weight458.53 g/mol
Exact Mass458.26
IUPAC Name2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
SMILESCC(Cc1ccc(C(F)(F)F)cc1)NC(=O)C(N)CC(=O)C1CC(CN)NNC(CN)C1
InChIInChI=1S/C21H33F3N6O2/c1-12(6-13-2-4-15(5-3-13)21(22,23)24)28-20(32)18(27)9-19(31)14-7-16(10-25)29-30-17(8-14)11-26/h2-5,12,14,16-18,29-30H,6-11,25-27H2,1H3,(H,28,32)
InChIKeyPSSCGPUDEXYPBI-UHFFFAOYSA-N
XLogP0.20
TPSA148.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
2-amino-2-(4-methylphenyl)-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 120667536
N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
CID 119294903
9-amino-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120989623
(2R,4S)-4-hydroxy-N-[(2R)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
CID 125138913
(2S,4S)-4-hydroxy-N-[(2R)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
CID 125152598
N-(2-amino-1-cyclopropylethyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119613879
N-(2-amino-1-cyclopropylethyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119613878
3-piperidin-4-yl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;hydrochloride
CID 119733513
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?
The IUPAC name of 2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide (CID 143988189) is 2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide.
What is the SMILES notation for 2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?
The canonical SMILES for 2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide is CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)C(N)CC(=O)C1CC(CN)NNC(CN)C1.
What is the InChIKey of 2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?
The InChIKey is PSSCGPUDEXYPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N6O2/c1-12(6-13-2-4-15(5-3-13)21(22,23)24)28-20(32)18(27)9-19(31)14-7-16(10-25)29-30-17(8-14)11-26/h2-5,12,14,16-18,29-30H,6-11,25-27H2,1H3,(H,28,32).
What are the key properties of 2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide?
2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide has a molecular weight of 458.53 g/mol, XLogP of 0.20, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide is sourced from PubChem (CID 143988189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).