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

C29H39F2N5O5 — CID 91417620

IUPACN',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
SMILESC=C(F)c1ccc(C(O)C(NC(=O)C(C)CC(=O)N(CCN)CCN)C(=O)Nc2ccc(F)c(OC(C)C)c2)cc1
InChIInChI=1S/C29H39F2N5O5/c1-17(2)41-24-16-22(9-10-23(24)31)34-29(40)26(27(38)21-7-5-20(6-8-21)19(4)30)35-28(39)18(3)15-25(37)36(13-11-32)14-12-33/h5-10,16-18,26-27,38H,4,11-15,32-33H2,1-3H3,(H,34,40)(H,35,39)
InChIKeyYZTKTNXCWJHRAD-UHFFFAOYSA-N
MW575.66 g/mol
LogP2.48
Rot. Bonds15

About 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

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 (PubChem CID 91417620) has the molecular formula C29H39F2N5O5 and a molecular weight of 575.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN',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
PubChem CID91417620
Molecular FormulaC29H39F2N5O5
Molecular Weight575.66 g/mol
Exact Mass575.29
IUPAC NameN',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
SMILESC=C(F)c1ccc(C(O)C(NC(=O)C(C)CC(=O)N(CCN)CCN)C(=O)Nc2ccc(F)c(OC(C)C)c2)cc1
InChIInChI=1S/C29H39F2N5O5/c1-17(2)41-24-16-22(9-10-23(24)31)34-29(40)26(27(38)21-7-5-20(6-8-21)19(4)30)35-28(39)18(3)15-25(37)36(13-11-32)14-12-33/h5-10,16-18,26-27,38H,4,11-15,32-33H2,1-3H3,(H,34,40)(H,35,39)
InChIKeyYZTKTNXCWJHRAD-UHFFFAOYSA-N
XLogP2.48
TPSA160.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(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
1-(3-fluoro-4-propan-2-yloxyphenyl)-3-propan-2-ylurea
CID 110774555
4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid
CID 115164433
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
N-(3,4-difluorophenyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 51159004
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 25127201
(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
3-(ethylamino)-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839717
4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbutanamide
CID 80542482
(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
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide
CID 113264021

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(F)c1ccc(C(O)C(NC(=O)C(C)CC(=O)N(CCN)CCN)C(=O)Nc2ccc(F)c(OC(C)C)c2)cc1.
What is the InChIKey of 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?
The InChIKey is YZTKTNXCWJHRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N5O5/c1-17(2)41-24-16-22(9-10-23(24)31)34-29(40)26(27(38)21-7-5-20(6-8-21)19(4)30)35-28(39)18(3)15-25(37)36(13-11-32)14-12-33/h5-10,16-18,26-27,38H,4,11-15,32-33H2,1-3H3,(H,34,40)(H,35,39).
What are the key properties of 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?
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 has a molecular weight of 575.66 g/mol, XLogP of 2.48, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91417620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).