2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide

C29H40F3N7O5 — CID 143988246

IUPAC2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide
SMILESCNCCN(CCN)C(=O)CC(N)C(=O)NCC(=O)NC(CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H40F3N7O5/c1-35-14-16-39(15-13-33)26(41)17-23(34)27(42)37-19-25(40)38-24(12-9-20-5-3-2-4-6-20)28(43)36-18-21-7-10-22(11-8-21)44-29(30,31)32/h2-8,10-11,23-24,35H,9,12-19,33-34H2,1H3,(H,36,43)(H,37,42)(H,38,40)
InChIKeyZOLQXMUOMUSSJY-UHFFFAOYSA-N
MW623.68 g/mol
LogP0.16
Rot. Bonds18

About 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide

2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide (PubChem CID 143988246) has the molecular formula C29H40F3N7O5 and a molecular weight of 623.68 g/mol. Its IUPAC name is 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide.

Molecular Properties

Compound Name2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide
PubChem CID143988246
Molecular FormulaC29H40F3N7O5
Molecular Weight623.68 g/mol
Exact Mass623.30
IUPAC Name2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide
SMILESCNCCN(CCN)C(=O)CC(N)C(=O)NCC(=O)NC(CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H40F3N7O5/c1-35-14-16-39(15-13-33)26(41)17-23(34)27(42)37-19-25(40)38-24(12-9-20-5-3-2-4-6-20)28(43)36-18-21-7-10-22(11-8-21)44-29(30,31)32/h2-8,10-11,23-24,35H,9,12-19,33-34H2,1H3,(H,36,43)(H,37,42)(H,38,40)
InChIKeyZOLQXMUOMUSSJY-UHFFFAOYSA-N
XLogP0.16
TPSA180.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide with MolForge

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Related Compounds

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215845
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide
CID 46830885
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide
CID 74389322
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 59367109
CID 157458666
CID 157458666
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
CID 59367339
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75216109
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75153758
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-(4-propan-2-yloxyphenyl)pentan-3-yl]butanediamide
CID 159511774
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288372
2-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258868
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(pyrazolo[1,5-a]pyridin-2-ylmethylamino)butan-2-yl]butanediamide
CID 75153761

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide?
The IUPAC name of 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide (CID 143988246) is 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide.
What is the SMILES notation for 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide?
The canonical SMILES for 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide is CNCCN(CCN)C(=O)CC(N)C(=O)NCC(=O)NC(CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide?
The InChIKey is ZOLQXMUOMUSSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O5/c1-35-14-16-39(15-13-33)26(41)17-23(34)27(42)37-19-25(40)38-24(12-9-20-5-3-2-4-6-20)28(43)36-18-21-7-10-22(11-8-21)44-29(30,31)32/h2-8,10-11,23-24,35H,9,12-19,33-34H2,1H3,(H,36,43)(H,37,42)(H,38,40).
What are the key properties of 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide?
2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide has a molecular weight of 623.68 g/mol, XLogP of 0.16, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide is sourced from PubChem (CID 143988246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).