[(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

C184H252N12O32 — CID 159001176

IUPAC[(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
SMILESCC[C@@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.CC[C@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.CC[C@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.CC[C@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@H](C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C
InChIInChI=1S/4C46H63N3O8/c4*1-12-32(6)42(57-46(55)39(47(7)8)26-33-17-13-30(4)14-18-33)41(51)28-37(29(2)3)43(52)48(9)38(25-35-21-23-36(50)24-22-35)44(53)49(10)40(45(54)56-11)27-34-19-15-31(5)16-20-34/h4*13-24,29,32,37-40,42,50H,12,25-28H2,1-11H3/t32-,37+,38+,39-,40+,42-;32-,37+,38-,39+,40-,42+;32-,37-,38+,39+,40-,42+;32-,37-,38-,39+,40+,42+/m1000/s1
InChIKeyJRIUEGYRFBGYFY-QNVIXTILSA-N
MW3144.09 g/mol
LogP23.93
Rot. Bonds80

About [(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

[(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 (PubChem CID 159001176) has the molecular formula C184H252N12O32 and a molecular weight of 3144.09 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159001176
Molecular FormulaC184H252N12O32
Molecular Weight3144.09 g/mol
Exact Mass3141.85
IUPAC Name[(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
SMILESCC[C@@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.CC[C@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.CC[C@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.CC[C@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@H](C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C
InChIInChI=1S/4C46H63N3O8/c4*1-12-32(6)42(57-46(55)39(47(7)8)26-33-17-13-30(4)14-18-33)41(51)28-37(29(2)3)43(52)48(9)38(25-35-21-23-36(50)24-22-35)44(53)49(10)40(45(54)56-11)27-34-19-15-31(5)16-20-34/h4*13-24,29,32,37-40,42,50H,12,25-28H2,1-11H3/t32-,37+,38+,39-,40+,42-;32-,37+,38-,39+,40-,42+;32-,37-,38+,39+,40-,42+;32-,37-,38-,39+,40+,42+/m1000/s1
InChIKeyJRIUEGYRFBGYFY-QNVIXTILSA-N
XLogP23.93
TPSA535.04 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds80
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003144.09
LogP ≤ 523.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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,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
[(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-[[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
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)-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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.CC[C@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.CC[C@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.CC[C@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@H](C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.
What is the InChIKey of [(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?
The InChIKey is JRIUEGYRFBGYFY-QNVIXTILSA-N. The full InChI is InChI=1S/4C46H63N3O8/c4*1-12-32(6)42(57-46(55)39(47(7)8)26-33-17-13-30(4)14-18-33)41(51)28-37(29(2)3)43(52)48(9)38(25-35-21-23-36(50)24-22-35)44(53)49(10)40(45(54)56-11)27-34-19-15-31(5)16-20-34/h4*13-24,29,32,37-40,42,50H,12,25-28H2,1-11H3/t32-,37+,38+,39-,40+,42-;32-,37+,38-,39+,40-,42+;32-,37-,38+,39+,40-,42+;32-,37-,38-,39+,40+,42+/m1000/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 3144.09 g/mol, XLogP of 23.93, 80 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159001176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).