(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid

C39H49N3O8 — CID 164977053

IUPAC(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid
SMILESC[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H49N3O8/c1-26(34(44)25-30(37(47)48)22-29-18-20-31(43)21-19-29)40(5)35(45)32(23-27-14-10-8-11-15-27)41(6)36(46)33(24-28-16-12-9-13-17-28)42(7)38(49)50-39(2,3)4/h8-21,26,30,32-33,43H,22-25H2,1-7H3,(H,47,48)/t26-,30+,32-,33-/m0/s1
InChIKeyQFHRDUPZGQREFL-PLURVQFNSA-N
MW687.83 g/mol
LogP4.99
Rot. Bonds15

About (2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid

(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid (PubChem CID 164977053) has the molecular formula C39H49N3O8 and a molecular weight of 687.83 g/mol. Its IUPAC name is (2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid
PubChem CID164977053
Molecular FormulaC39H49N3O8
Molecular Weight687.83 g/mol
Exact Mass687.35
IUPAC Name(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid
SMILESC[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H49N3O8/c1-26(34(44)25-30(37(47)48)22-29-18-20-31(43)21-19-29)40(5)35(45)32(23-27-14-10-8-11-15-27)41(6)36(46)33(24-28-16-12-9-13-17-28)42(7)38(49)50-39(2,3)4/h8-21,26,30,32-33,43H,22-25H2,1-7H3,(H,47,48)/t26-,30+,32-,33-/m0/s1
InChIKeyQFHRDUPZGQREFL-PLURVQFNSA-N
XLogP4.99
TPSA144.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.83
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 167069743
trimethylsilyl (2R,5S)-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxo-2-[(4-trimethylsilyloxyphenyl)methyl]hexanoate
CID 164977054
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230
(2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
CID 165004807
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid?
The IUPAC name of (2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid (CID 164977053) is (2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid.
What is the SMILES notation for (2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid?
The canonical SMILES for (2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid is C[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid?
The InChIKey is QFHRDUPZGQREFL-PLURVQFNSA-N. The full InChI is InChI=1S/C39H49N3O8/c1-26(34(44)25-30(37(47)48)22-29-18-20-31(43)21-19-29)40(5)35(45)32(23-27-14-10-8-11-15-27)41(6)36(46)33(24-28-16-12-9-13-17-28)42(7)38(49)50-39(2,3)4/h8-21,26,30,32-33,43H,22-25H2,1-7H3,(H,47,48)/t26-,30+,32-,33-/m0/s1.
What are the key properties of (2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid?
(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid has a molecular weight of 687.83 g/mol, XLogP of 4.99, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid is sourced from PubChem (CID 164977053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).