2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide

C28H34F3N7O4 — CID 74423432

IUPAC2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
SMILESNCCN(CCN)C(=O)CCC(N)C(=O)NC(C(=O)Nc1cnc2ccccc2c1)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F3N7O4/c29-28(30,31)19-7-5-17(6-8-19)25(40)24(27(42)36-20-15-18-3-1-2-4-22(18)35-16-20)37-26(41)21(34)9-10-23(39)38(13-11-32)14-12-33/h1-8,15-16,21,24-25,40H,9-14,32-34H2,(H,36,42)(H,37,41)
InChIKeyVWKQHDCZKYEAPF-UHFFFAOYSA-N
MW589.62 g/mol
LogP1.26
Rot. Bonds13

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (PubChem CID 74423432) has the molecular formula C28H34F3N7O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.

Molecular Properties

Compound Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
PubChem CID74423432
Molecular FormulaC28H34F3N7O4
Molecular Weight589.62 g/mol
Exact Mass589.26
IUPAC Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
SMILESNCCN(CCN)C(=O)CCC(N)C(=O)NC(C(=O)Nc1cnc2ccccc2c1)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F3N7O4/c29-28(30,31)19-7-5-17(6-8-19)25(40)24(27(42)36-20-15-18-3-1-2-4-22(18)35-16-20)37-26(41)21(34)9-10-23(39)38(13-11-32)14-12-33/h1-8,15-16,21,24-25,40H,9-14,32-34H2,(H,36,42)(H,37,41)
InChIKeyVWKQHDCZKYEAPF-UHFFFAOYSA-N
XLogP1.26
TPSA189.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide with MolForge

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Related Compounds

(2R)-2-[[(3R)-3,6-diamino-2-hydroxyhexyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;bis(2,2,2-trifluoroacetic acid)
CID 44378162
(5R,6S)-3-[4-[(3-aminoquinolin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44309738
2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-3-ylacetamide
CID 11682940
2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-quinolin-3-ylacetamide
CID 17988653
(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 20597113
N-((1RS,2SR)-2-(4-fluorophenyl)-2-hydroxy-1-((4-(trifluoromethyl)phenyl)methyl)ethyl)-4-quinolinecarboxamide
CID 22262106
(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]propanamide
CID 22984025
(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]propanamide
CID 22984029
(2S)-2-[[2-(2,6-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 22984030
(2S)-N-[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]propanamide
CID 22984195
bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium
CID 25058865
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 25058867

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (CID 74423432) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.
What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is NCCN(CCN)C(=O)CCC(N)C(=O)NC(C(=O)Nc1cnc2ccccc2c1)C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
The InChIKey is VWKQHDCZKYEAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O4/c29-28(30,31)19-7-5-17(6-8-19)25(40)24(27(42)36-20-15-18-3-1-2-4-22(18)35-16-20)37-26(41)21(34)9-10-23(39)38(13-11-32)14-12-33/h1-8,15-16,21,24-25,40H,9-14,32-34H2,(H,36,42)(H,37,41).
What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?
2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide has a molecular weight of 589.62 g/mol, XLogP of 1.26, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is sourced from PubChem (CID 74423432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).