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

C35H35FN4O6 — CID 46879189

IUPAC(2S)-N-[2-[[(2S)-1-anilino-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)Nc1ccccc1
InChIInChI=1S/C35H35FN4O6/c36-26-13-6-23(7-14-26)12-19-32(43)39-30(20-24-8-15-28(41)16-9-24)34(45)37-22-33(44)40-31(21-25-10-17-29(42)18-11-25)35(46)38-27-4-2-1-3-5-27/h1-11,13-18,30-31,41-42H,12,19-22H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t30-,31-/m0/s1
InChIKeyONAATSWUMYEJCV-CONSDPRKSA-N
MW626.69 g/mol
LogP3.38
Rot. Bonds14

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

(2S)-N-[2-[[(2S)-1-anilino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 46879189) has the molecular formula C35H35FN4O6 and a molecular weight of 626.69 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-anilino-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-anilino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide
PubChem CID46879189
Molecular FormulaC35H35FN4O6
Molecular Weight626.69 g/mol
Exact Mass626.25
IUPAC Name(2S)-N-[2-[[(2S)-1-anilino-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)Nc1ccccc1
InChIInChI=1S/C35H35FN4O6/c36-26-13-6-23(7-14-26)12-19-32(43)39-30(20-24-8-15-28(41)16-9-24)34(45)37-22-33(44)40-31(21-25-10-17-29(42)18-11-25)35(46)38-27-4-2-1-3-5-27/h1-11,13-18,30-31,41-42H,12,19-22H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t30-,31-/m0/s1
InChIKeyONAATSWUMYEJCV-CONSDPRKSA-N
XLogP3.38
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-[[(2S)-1-anilino-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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-anilino-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-anilino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide (CID 46879189) is (2S)-N-[2-[[(2S)-1-anilino-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-anilino-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-anilino-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)Nc1ccccc1.
What is the InChIKey of (2S)-N-[2-[[(2S)-1-anilino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is ONAATSWUMYEJCV-CONSDPRKSA-N. The full InChI is InChI=1S/C35H35FN4O6/c36-26-13-6-23(7-14-26)12-19-32(43)39-30(20-24-8-15-28(41)16-9-24)34(45)37-22-33(44)40-31(21-25-10-17-29(42)18-11-25)35(46)38-27-4-2-1-3-5-27/h1-11,13-18,30-31,41-42H,12,19-22H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t30-,31-/m0/s1.
What are the key properties of (2S)-N-[2-[[(2S)-1-anilino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide?
(2S)-N-[2-[[(2S)-1-anilino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 626.69 g/mol, XLogP of 3.38, 14 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-anilino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 46879189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).