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

C29H41F3N6O5S2 — CID 143988550

IUPAC2-amino-N'-(2-aminoethyl)-N-[(2S)-1-[[4-(diethylsulfamoyl)phenyl]methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-(2-sulfanylethyl)butanediamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)C(N)CC(=O)N(CCN)CCS)cc1
InChIInChI=1S/C29H41F3N6O5S2/c1-3-38(4-2)45(42,43)23-11-7-21(8-12-23)19-35-28(41)25(17-20-5-9-22(10-6-20)29(30,31)32)36-27(40)24(34)18-26(39)37(14-13-33)15-16-44/h5-12,24-25,44H,3-4,13-19,33-34H2,1-2H3,(H,35,41)(H,36,40)/t24?,25-/m0/s1
InChIKeyYLFAOLJUVSDTEV-BBMPLOMVSA-N
MW674.81 g/mol
LogP1.51
Rot. Bonds17

About 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

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 (PubChem CID 143988550) has the molecular formula C29H41F3N6O5S2 and a molecular weight of 674.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-N'-(2-aminoethyl)-N-[(2S)-1-[[4-(diethylsulfamoyl)phenyl]methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-(2-sulfanylethyl)butanediamide
PubChem CID143988550
Molecular FormulaC29H41F3N6O5S2
Molecular Weight674.81 g/mol
Exact Mass674.25
IUPAC Name2-amino-N'-(2-aminoethyl)-N-[(2S)-1-[[4-(diethylsulfamoyl)phenyl]methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-(2-sulfanylethyl)butanediamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)C(N)CC(=O)N(CCN)CCS)cc1
InChIInChI=1S/C29H41F3N6O5S2/c1-3-38(4-2)45(42,43)23-11-7-21(8-12-23)19-35-28(41)25(17-20-5-9-22(10-6-20)29(30,31)32)36-27(40)24(34)18-26(39)37(14-13-33)15-16-44/h5-12,24-25,44H,3-4,13-19,33-34H2,1-2H3,(H,35,41)(H,36,40)/t24?,25-/m0/s1
InChIKeyYLFAOLJUVSDTEV-BBMPLOMVSA-N
XLogP1.51
TPSA167.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.81
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 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
(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
(2S)-2-amino-N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride
CID 119691062
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215845
2-amino-N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-methoxypropanamide
CID 120983914
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
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-benzoylphenyl)methylamino]-3-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-oxopropan-2-yl]butanediamide
CID 90865938
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591
(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 59868601
(2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
CID 143988382
2-amino-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-phenylacetamide
CID 119272071
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide
CID 74389322

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)C(N)CC(=O)N(CCN)CCS)cc1.
What is the InChIKey of 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?
The InChIKey is YLFAOLJUVSDTEV-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H41F3N6O5S2/c1-3-38(4-2)45(42,43)23-11-7-21(8-12-23)19-35-28(41)25(17-20-5-9-22(10-6-20)29(30,31)32)36-27(40)24(34)18-26(39)37(14-13-33)15-16-44/h5-12,24-25,44H,3-4,13-19,33-34H2,1-2H3,(H,35,41)(H,36,40)/t24?,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 674.81 g/mol, XLogP of 1.51, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143988550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).