(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide

C29H38N6O6 — CID 10099473

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide
SMILESCC(C)C[C@H]1C(=O)NCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C29H38N6O6/c1-18(2)12-24-28(40)33-17-35(24)29(41)23(14-19-6-4-3-5-7-19)34-26(38)16-31-25(37)15-32-27(39)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-/m0/s1
InChIKeyREJPFBIOPFMJLO-HJOGWXRNSA-N
MW566.66 g/mol
LogP-0.45
Rot. Bonds13

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide (PubChem CID 10099473) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide
PubChem CID10099473
Molecular FormulaC29H38N6O6
Molecular Weight566.66 g/mol
Exact Mass566.29
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide
SMILESCC(C)C[C@H]1C(=O)NCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C29H38N6O6/c1-18(2)12-24-28(40)33-17-35(24)29(41)23(14-19-6-4-3-5-7-19)34-26(38)16-31-25(37)15-32-27(39)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-/m0/s1
InChIKeyREJPFBIOPFMJLO-HJOGWXRNSA-N
XLogP-0.45
TPSA182.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide (CID 10099473) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide is CC(C)C[C@H]1C(=O)NCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide?
The InChIKey is REJPFBIOPFMJLO-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H38N6O6/c1-18(2)12-24-28(40)33-17-35(24)29(41)23(14-19-6-4-3-5-7-19)34-26(38)16-31-25(37)15-32-27(39)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide has a molecular weight of 566.66 g/mol, XLogP of -0.45, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[(5S)-5-(2-methylpropyl)-4-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide is sourced from PubChem (CID 10099473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).