(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

C52H89N3O8Si — CID 101166074

IUPAC(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
SMILESCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)O)[C@H](C)OCc1ccccc1)C(C)C
InChIInChI=1S/C52H89N3O8Si/c1-12-13-14-15-16-17-18-19-20-21-28-33-45(63-64(10,11)52(7,8)9)40(5)48(56)39(4)34-53-46(38(2)3)49(57)55-47(41(6)62-36-43-31-26-23-27-32-43)50(58)54-44(51(59)60)37-61-35-42-29-24-22-25-30-42/h22-27,29-32,38-41,44-48,53,56H,12-21,28,33-37H2,1-11H3,(H,54,58)(H,55,57)(H,59,60)/t39-,40+,41+,44+,45-,46+,47+,48-/m1/s1
InChIKeyWOCQCQHQLPSLRJ-UYHGOYDGSA-N
MW912.38 g/mol
LogP10.20
Rot. Bonds34

About (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

(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 (PubChem CID 101166074) has the molecular formula C52H89N3O8Si and a molecular weight of 912.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101166074
Molecular FormulaC52H89N3O8Si
Molecular Weight912.38 g/mol
Exact Mass911.64
IUPAC Name(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
SMILESCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)O)[C@H](C)OCc1ccccc1)C(C)C
InChIInChI=1S/C52H89N3O8Si/c1-12-13-14-15-16-17-18-19-20-21-28-33-45(63-64(10,11)52(7,8)9)40(5)48(56)39(4)34-53-46(38(2)3)49(57)55-47(41(6)62-36-43-31-26-23-27-32-43)50(58)54-44(51(59)60)37-61-35-42-29-24-22-25-30-42/h22-27,29-32,38-41,44-48,53,56H,12-21,28,33-37H2,1-11H3,(H,54,58)(H,55,57)(H,59,60)/t39-,40+,41+,44+,45-,46+,47+,48-/m1/s1
InChIKeyWOCQCQHQLPSLRJ-UYHGOYDGSA-N
XLogP10.20
TPSA155.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.38
LogP ≤ 510.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
(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
benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate
CID 58361991
benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate
CID 135013763
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
CID 14847011
(2S,3R)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxyoctadecan-2-amine
CID 46237115
(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
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)O)[C@H](C)OCc1ccccc1)C(C)C.
What is the InChIKey of (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?
The InChIKey is WOCQCQHQLPSLRJ-UYHGOYDGSA-N. The full InChI is InChI=1S/C52H89N3O8Si/c1-12-13-14-15-16-17-18-19-20-21-28-33-45(63-64(10,11)52(7,8)9)40(5)48(56)39(4)34-53-46(38(2)3)49(57)55-47(41(6)62-36-43-31-26-23-27-32-43)50(58)54-44(51(59)60)37-61-35-42-29-24-22-25-30-42/h22-27,29-32,38-41,44-48,53,56H,12-21,28,33-37H2,1-11H3,(H,54,58)(H,55,57)(H,59,60)/t39-,40+,41+,44+,45-,46+,47+,48-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 912.38 g/mol, XLogP of 10.20, 34 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101166074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).