methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate

C57H87N3O10 — CID 101114308

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate
SMILESCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)OC)C(C)OCc1ccccc1)C(C)C
InChIInChI=1S/C57H87N3O10/c1-10-11-12-13-14-15-16-17-18-19-26-31-51(70-45(7)61)43(5)54(69-39-48-32-34-49(65-8)35-33-48)42(4)36-58-52(41(2)3)55(62)60-53(44(6)68-38-47-29-24-21-25-30-47)56(63)59-50(57(64)66-9)40-67-37-46-27-22-20-23-28-46/h20-25,27-30,32-35,41-44,50-54,58H,10-19,26,31,36-40H2,1-9H3,(H,59,63)(H,60,62)/t42-,43-,44?,50+,51-,52+,53+,54-/m1/s1
InChIKeyGSAJUCUWNNIFMU-NVNVWSENSA-N
MW974.33 g/mol
LogP10.06
Rot. Bonds37

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate (PubChem CID 101114308) has the molecular formula C57H87N3O10 and a molecular weight of 974.33 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate
PubChem CID101114308
Molecular FormulaC57H87N3O10
Molecular Weight974.33 g/mol
Exact Mass973.64
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate
SMILESCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)OC)C(C)OCc1ccccc1)C(C)C
InChIInChI=1S/C57H87N3O10/c1-10-11-12-13-14-15-16-17-18-19-26-31-51(70-45(7)61)43(5)54(69-39-48-32-34-49(65-8)35-33-48)42(4)36-58-52(41(2)3)55(62)60-53(44(6)68-38-47-29-24-21-25-30-47)56(63)59-50(57(64)66-9)40-67-37-46-27-22-20-23-28-46/h20-25,27-30,32-35,41-44,50-54,58H,10-19,26,31,36-40H2,1-9H3,(H,59,63)(H,60,62)/t42-,43-,44?,50+,51-,52+,53+,54-/m1/s1
InChIKeyGSAJUCUWNNIFMU-NVNVWSENSA-N
XLogP10.06
TPSA159.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.33
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate with MolForge

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Related Compounds

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 101166074
prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate
CID 11412040
(2R,3R,4R,5R)-2-ethyl-3-hydroxy-5-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxypropanoyl]oxy-4-methyloctadecanoic acid
CID 11714839
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide
CID 102479875
(2R,3R,4R,5R)-3-hydroxy-5-[(2S,3R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]oxy-2,4-dimethyloctadecanoic acid
CID 11721986
N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
CID 10373645
[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate
CID 10396279
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
(2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate
CID 57193867
(2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid
CID 10996868
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 15003890

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate (CID 101114308) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate is CCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)OC)C(C)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate?
The InChIKey is GSAJUCUWNNIFMU-NVNVWSENSA-N. The full InChI is InChI=1S/C57H87N3O10/c1-10-11-12-13-14-15-16-17-18-19-26-31-51(70-45(7)61)43(5)54(69-39-48-32-34-49(65-8)35-33-48)42(4)36-58-52(41(2)3)55(62)60-53(44(6)68-38-47-29-24-21-25-30-47)56(63)59-50(57(64)66-9)40-67-37-46-27-22-20-23-28-46/h20-25,27-30,32-35,41-44,50-54,58H,10-19,26,31,36-40H2,1-9H3,(H,59,63)(H,60,62)/t42-,43-,44?,50+,51-,52+,53+,54-/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate has a molecular weight of 974.33 g/mol, XLogP of 10.06, 37 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 101114308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).