(2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide

C36H35F3N4O6 — CID 46879121

IUPAC(2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide
SMILESO=C(CCc1ccc(F)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C36H35F3N4O6/c37-26-9-1-22(2-10-26)7-16-33(46)42-31(17-23-3-12-28(44)13-4-23)36(49)41-21-34(47)43-32(18-24-5-14-29(45)15-6-24)35(48)40-20-25-8-11-27(38)19-30(25)39/h1-6,8-15,19,31-32,44-45H,7,16-18,20-21H2,(H,40,48)(H,41,49)(H,42,46)(H,43,47)/t31-,32-/m0/s1
InChIKeyZZRPDQFBQHJPHX-ACHIHNKUSA-N
MW676.69 g/mol
LogP3.34
Rot. Bonds15

About (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide

(2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 46879121) has the molecular formula C36H35F3N4O6 and a molecular weight of 676.69 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide
PubChem CID46879121
Molecular FormulaC36H35F3N4O6
Molecular Weight676.69 g/mol
Exact Mass676.25
IUPAC Name(2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide
SMILESO=C(CCc1ccc(F)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C36H35F3N4O6/c37-26-9-1-22(2-10-26)7-16-33(46)42-31(17-23-3-12-28(44)13-4-23)36(49)41-21-34(47)43-32(18-24-5-14-29(45)15-6-24)35(48)40-20-25-8-11-27(38)19-30(25)39/h1-6,8-15,19,31-32,44-45H,7,16-18,20-21H2,(H,40,48)(H,41,49)(H,42,46)(H,43,47)/t31-,32-/m0/s1
InChIKeyZZRPDQFBQHJPHX-ACHIHNKUSA-N
XLogP3.34
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.69
LogP ≤ 53.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 46879179
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
CID 129094488
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
N-[(2,4-difluorophenyl)methyl]-2-[2-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]benzamide
CID 22978564
N-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 177351939
2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid
CID 166126236
(2S)-N-(3-fluoro-2-oxopropyl)-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 155550028
(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 162648106
(2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 173370930
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 91824176
2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)-N-(naphthalen-1-ylmethyl)propanamide
CID 144886404
3-amino-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62229790

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide (CID 46879121) is (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide is O=C(CCc1ccc(F)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is ZZRPDQFBQHJPHX-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H35F3N4O6/c37-26-9-1-22(2-10-26)7-16-33(46)42-31(17-23-3-12-28(44)13-4-23)36(49)41-21-34(47)43-32(18-24-5-14-29(45)15-6-24)35(48)40-20-25-8-11-27(38)19-30(25)39/h1-6,8-15,19,31-32,44-45H,7,16-18,20-21H2,(H,40,48)(H,41,49)(H,42,46)(H,43,47)/t31-,32-/m0/s1.
What are the key properties of (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide?
(2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 676.69 g/mol, XLogP of 3.34, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 46879121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).