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

C29H39F4N7O5 — CID 70890672

IUPAC2-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
SMILESCN(CCNC(=O)c1ccc(CF)cc1)C(=O)[C@@H](NC(=O)C(N)CC(=O)N(CCN)CCN)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H39F4N7O5/c1-39(15-12-37-26(43)20-4-2-18(17-30)3-5-20)28(45)24(25(42)19-6-8-21(9-7-19)29(31,32)33)38-27(44)22(36)16-23(41)40(13-10-34)14-11-35/h2-9,22,24-25,42H,10-17,34-36H2,1H3,(H,37,43)(H,38,44)/t22?,24-,25+/m0/s1
InChIKeyNFEVYTZYNMTRHN-OELIULCZSA-N
MW641.67 g/mol
LogP0.04
Rot. Bonds16

About 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

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 (PubChem CID 70890672) has the molecular formula C29H39F4N7O5 and a molecular weight of 641.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID70890672
Molecular FormulaC29H39F4N7O5
Molecular Weight641.67 g/mol
Exact Mass641.29
IUPAC Name2-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
SMILESCN(CCNC(=O)c1ccc(CF)cc1)C(=O)[C@@H](NC(=O)C(N)CC(=O)N(CCN)CCN)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H39F4N7O5/c1-39(15-12-37-26(43)20-4-2-18(17-30)3-5-20)28(45)24(25(42)19-6-8-21(9-7-19)29(31,32)33)38-27(44)22(36)16-23(41)40(13-10-34)14-11-35/h2-9,22,24-25,42H,10-17,34-36H2,1H3,(H,37,43)(H,38,44)/t22?,24-,25+/m0/s1
InChIKeyNFEVYTZYNMTRHN-OELIULCZSA-N
XLogP0.04
TPSA197.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.67
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(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
N-[2-[(2-amino-4-phenylbutanoyl)-methylamino]ethyl]-4-(trifluoromethyl)benzamide;ethane
CID 143988317
(2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide
CID 143988198
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
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
CID 123354573
[5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid
CID 161395773
2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide
CID 143988467
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
CID 173223113

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCNC(=O)c1ccc(CF)cc1)C(=O)[C@@H](NC(=O)C(N)CC(=O)N(CCN)CCN)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is NFEVYTZYNMTRHN-OELIULCZSA-N. The full InChI is InChI=1S/C29H39F4N7O5/c1-39(15-12-37-26(43)20-4-2-18(17-30)3-5-20)28(45)24(25(42)19-6-8-21(9-7-19)29(31,32)33)38-27(44)22(36)16-23(41)40(13-10-34)14-11-35/h2-9,22,24-25,42H,10-17,34-36H2,1H3,(H,37,43)(H,38,44)/t22?,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 641.67 g/mol, XLogP of 0.04, 16 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-[(2S,3R)-1-[2-[[4-(fluoromethyl)benzoyl]amino]ethyl-methylamino]-3-hydroxy-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is sourced from PubChem (CID 70890672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).