(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide

C28H39F3N6O6S — CID 59367021

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
SMILESCC(C)(C)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)[C@H](O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H39F3N6O6S/c1-27(2,3)44(42,43)20-10-8-19(9-11-20)35-26(41)23(24(39)17-4-6-18(7-5-17)28(29,30)31)36-25(40)21(34)16-22(38)37(14-12-32)15-13-33/h4-11,21,23-24,39H,12-16,32-34H2,1-3H3,(H,35,41)(H,36,40)/t21-,23-,24+/m0/s1
InChIKeyIUQOWDNAAAUVHW-OEMFJLHTSA-N
MW644.72 g/mol
LogP0.90
Rot. Bonds13

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (PubChem CID 59367021) has the molecular formula C28H39F3N6O6S and a molecular weight of 644.72 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
PubChem CID59367021
Molecular FormulaC28H39F3N6O6S
Molecular Weight644.72 g/mol
Exact Mass644.26
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
SMILESCC(C)(C)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)[C@H](O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H39F3N6O6S/c1-27(2,3)44(42,43)20-10-8-19(9-11-20)35-26(41)23(24(39)17-4-6-18(7-5-17)28(29,30)31)36-25(40)21(34)16-22(38)37(14-12-32)15-13-33/h4-11,21,23-24,39H,12-16,32-34H2,1-3H3,(H,35,41)(H,36,40)/t21-,23-,24+/m0/s1
InChIKeyIUQOWDNAAAUVHW-OEMFJLHTSA-N
XLogP0.90
TPSA210.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 50.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide with MolForge

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-[(4-hydroxyphenyl)methylamino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
CID 59367028
2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-[2-[[4-(fluoromethyl)benzoyl]amino]ethyl-methylamino]-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
CID 70890672
2-amino-N'-(2-aminoethyl)-N-[(2S)-1-[[4-(diethylsulfamoyl)phenyl]methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-(2-sulfanylethyl)butanediamide
CID 143988550
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide;N-[3-ethenyl-4-(methylideneamino)phenyl]formamide
CID 143988281
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 46834360
N',N'-bis(2-aminoethyl)-N-[1-[4-(1-fluoroethenyl)phenyl]-3-(4-fluoro-3-propan-2-yloxyanilino)-1-hydroxy-3-oxopropan-2-yl]-2-methylbutanediamide
CID 91417620
2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide
CID 143988467
2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride
CID 171926843
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
CID 59367256
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
CID 91441174
4-amino-2-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 80542056
N-[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]phenyl]acetamide
CID 90534845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (CID 59367021) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is CC(C)(C)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)[C@H](O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
The InChIKey is IUQOWDNAAAUVHW-OEMFJLHTSA-N. The full InChI is InChI=1S/C28H39F3N6O6S/c1-27(2,3)44(42,43)20-10-8-19(9-11-20)35-26(41)23(24(39)17-4-6-18(7-5-17)28(29,30)31)36-25(40)21(34)16-22(38)37(14-12-32)15-13-33/h4-11,21,23-24,39H,12-16,32-34H2,1-3H3,(H,35,41)(H,36,40)/t21-,23-,24+/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide has a molecular weight of 644.72 g/mol, XLogP of 0.90, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S,3R)-1-(4-tert-butylsulfonylanilino)-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is sourced from PubChem (CID 59367021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).