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

C45H62N4O10 — CID 155298552

IUPACmethyl (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
SMILESCC[C@H](C)[C@@H](OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](CCc1ccc(O)cc1)C(=O)OC)C(C)C
InChIInChI=1S/C45H62N4O10/c1-11-29(4)40(59-45(56)38(47(5)6)27-32-16-23-35(57-9)24-17-32)41(52)46-39(28(2)3)43(54)49(8)37(26-31-14-21-34(51)22-15-31)42(53)48(7)36(44(55)58-10)25-18-30-12-19-33(50)20-13-30/h12-17,19-24,28-29,36-40,50-51H,11,18,25-27H2,1-10H3,(H,46,52)/t29-,36+,37+,38-,39-,40+/m0/s1
InChIKeySLJWMPOTNCCQGC-WXOFSRJKSA-N
MW819.01 g/mol
LogP4.38
Rot. Bonds21

About 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

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 (PubChem CID 155298552) has the molecular formula C45H62N4O10 and a molecular weight of 819.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID155298552
Molecular FormulaC45H62N4O10
Molecular Weight819.01 g/mol
Exact Mass818.45
IUPAC Namemethyl (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
SMILESCC[C@H](C)[C@@H](OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](CCc1ccc(O)cc1)C(=O)OC)C(C)C
InChIInChI=1S/C45H62N4O10/c1-11-29(4)40(59-45(56)38(47(5)6)27-32-16-23-35(57-9)24-17-32)41(52)46-39(28(2)3)43(54)49(8)37(26-31-14-21-34(51)22-15-31)42(53)48(7)36(44(55)58-10)25-18-30-12-19-33(50)20-13-30/h12-17,19-24,28-29,36-40,50-51H,11,18,25-27H2,1-10H3,(H,46,52)/t29-,36+,37+,38-,39-,40+/m0/s1
InChIKeySLJWMPOTNCCQGC-WXOFSRJKSA-N
XLogP4.38
TPSA175.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.01
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
[(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)-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
[(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
[(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)-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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@@H](OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](CCc1ccc(O)cc1)C(=O)OC)C(C)C.
What is the InChIKey of 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?
The InChIKey is SLJWMPOTNCCQGC-WXOFSRJKSA-N. The full InChI is InChI=1S/C45H62N4O10/c1-11-29(4)40(59-45(56)38(47(5)6)27-32-16-23-35(57-9)24-17-32)41(52)46-39(28(2)3)43(54)49(8)37(26-31-14-21-34(51)22-15-31)42(53)48(7)36(44(55)58-10)25-18-30-12-19-33(50)20-13-30/h12-17,19-24,28-29,36-40,50-51H,11,18,25-27H2,1-10H3,(H,46,52)/t29-,36+,37+,38-,39-,40+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 819.01 g/mol, XLogP of 4.38, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155298552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).