(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

C45H77N3O11 — CID 11714839

IUPAC(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
SMILESCCCCCCCCCCCCC[C@@H](OC(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O)[C@H](C)[C@@H](O)[C@@H](CC)C(=O)O
InChIInChI=1S/C45H77N3O11/c1-10-12-13-14-15-16-17-18-19-20-24-27-36(31(5)39(50)34(11-2)42(53)54)58-43(55)35(29-57-28-33-25-22-21-23-26-33)46-41(52)38(32(6)49)47-40(51)37(30(3)4)48-44(56)59-45(7,8)9/h21-23,25-26,30-32,34-39,49-50H,10-20,24,27-29H2,1-9H3,(H,46,52)(H,47,51)(H,48,56)(H,53,54)/t31-,32+,34+,35-,36+,37-,38-,39+/m0/s1
InChIKeyAMEGZPKBQDFKRB-BRFAQAROSA-N
MW836.12 g/mol
LogP6.82
Rot. Bonds30

About (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

(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 (PubChem CID 11714839) has the molecular formula C45H77N3O11 and a molecular weight of 836.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11714839
Molecular FormulaC45H77N3O11
Molecular Weight836.12 g/mol
Exact Mass835.56
IUPAC Name(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
SMILESCCCCCCCCCCCCC[C@@H](OC(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O)[C@H](C)[C@@H](O)[C@@H](CC)C(=O)O
InChIInChI=1S/C45H77N3O11/c1-10-12-13-14-15-16-17-18-19-20-24-27-36(31(5)39(50)34(11-2)42(53)54)58-43(55)35(29-57-28-33-25-22-21-23-26-33)46-41(52)38(32(6)49)47-40(51)37(30(3)4)48-44(56)59-45(7,8)9/h21-23,25-26,30-32,34-39,49-50H,10-20,24,27-29H2,1-9H3,(H,46,52)(H,47,51)(H,48,56)(H,53,54)/t31-,32+,34+,35-,36+,37-,38-,39+/m0/s1
InChIKeyAMEGZPKBQDFKRB-BRFAQAROSA-N
XLogP6.82
TPSA209.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.12
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 145435547
tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate
CID 70001737
[(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate
CID 11498493
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
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
(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
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCC[C@@H](OC(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O)[C@H](C)[C@@H](O)[C@@H](CC)C(=O)O.
What is the InChIKey of (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?
The InChIKey is AMEGZPKBQDFKRB-BRFAQAROSA-N. The full InChI is InChI=1S/C45H77N3O11/c1-10-12-13-14-15-16-17-18-19-20-24-27-36(31(5)39(50)34(11-2)42(53)54)58-43(55)35(29-57-28-33-25-22-21-23-26-33)46-41(52)38(32(6)49)47-40(51)37(30(3)4)48-44(56)59-45(7,8)9/h21-23,25-26,30-32,34-39,49-50H,10-20,24,27-29H2,1-9H3,(H,46,52)(H,47,51)(H,48,56)(H,53,54)/t31-,32+,34+,35-,36+,37-,38-,39+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 836.12 g/mol, XLogP of 6.82, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11714839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).