methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate

C35H49N3O9 — CID 138672973

IUPACmethyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate
SMILESCCC(=O)O[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C)[C@@H](C)CC
InChIInChI=1S/C35H49N3O9/c1-9-22(5)31(47-29(41)10-2)32(42)36-30(21(3)4)34(44)37(6)27(19-23-11-15-25(39)16-12-23)33(43)38(7)28(35(45)46-8)20-24-13-17-26(40)18-14-24/h11-18,21-22,27-28,30-31,39-40H,9-10,19-20H2,1-8H3,(H,36,42)/t22-,27-,28+,30-,31+/m0/s1
InChIKeyUYSSMYFOFGHYFU-QJCJIIODSA-N
MW655.79 g/mol
LogP3.22
Rot. Bonds16

About methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate

methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate (PubChem CID 138672973) has the molecular formula C35H49N3O9 and a molecular weight of 655.79 g/mol. Its IUPAC name is methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate
PubChem CID138672973
Molecular FormulaC35H49N3O9
Molecular Weight655.79 g/mol
Exact Mass655.35
IUPAC Namemethyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate
SMILESCCC(=O)O[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C)[C@@H](C)CC
InChIInChI=1S/C35H49N3O9/c1-9-22(5)31(47-29(41)10-2)32(42)36-30(21(3)4)34(44)37(6)27(19-23-11-15-25(39)16-12-23)33(43)38(7)28(35(45)46-8)20-24-13-17-26(40)18-14-24/h11-18,21-22,27-28,30-31,39-40H,9-10,19-20H2,1-8H3,(H,36,42)/t22-,27-,28+,30-,31+/m0/s1
InChIKeyUYSSMYFOFGHYFU-QJCJIIODSA-N
XLogP3.22
TPSA162.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.79
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate with MolForge

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Related Compounds

[(2S,3S)-1-[[(2R)-1-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138672284
[(2R,3S)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138672515
[(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 155298588
[(2S,3S)-1-[[(2S)-1-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138671980
[4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium
CID 163781307
methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2R,3S)-2-[(2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate
CID 155298552
methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate
CID 155298543
methyl (2R)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate
CID 155298655
[(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001163
[(3R,4S,7R)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001195
[(3R,4S)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2S)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001155
[(3S,4R,7S)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3S,4R,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3S,4R,7S)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3R,4R,7S)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001176

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate?
The IUPAC name of methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate (CID 138672973) is methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate?
The canonical SMILES for methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate is CCC(=O)O[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C)[C@@H](C)CC.
What is the InChIKey of methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate?
The InChIKey is UYSSMYFOFGHYFU-QJCJIIODSA-N. The full InChI is InChI=1S/C35H49N3O9/c1-9-22(5)31(47-29(41)10-2)32(42)36-30(21(3)4)34(44)37(6)27(19-23-11-15-25(39)16-12-23)33(43)38(7)28(35(45)46-8)20-24-13-17-26(40)18-14-24/h11-18,21-22,27-28,30-31,39-40H,9-10,19-20H2,1-8H3,(H,36,42)/t22-,27-,28+,30-,31+/m0/s1.
What are the key properties of methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate?
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate has a molecular weight of 655.79 g/mol, XLogP of 3.22, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate is sourced from PubChem (CID 138672973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).