(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid

C48H73NO9 — CID 171474764

IUPAC(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid
SMILESCCCCCCCCCCC[C@](CCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C48H73NO9/c1-5-6-7-8-9-11-14-17-26-35-48(46(55)57-38-40-30-23-20-24-31-40,45(54)49-41(33-34-42(50)51)44(53)58-47(2,3)4)36-27-18-15-12-10-13-16-25-32-43(52)56-37-39-28-21-19-22-29-39/h19-24,28-31,41H,5-18,25-27,32-38H2,1-4H3,(H,49,54)(H,50,51)/t41-,48-/m0/s1
InChIKeyCMNWUQIXLHYXIW-PIYMSIGMSA-N
MW808.11 g/mol
LogP10.97
Rot. Bonds32

About (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid

(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid (PubChem CID 171474764) has the molecular formula C48H73NO9 and a molecular weight of 808.11 g/mol. Its IUPAC name is (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid
PubChem CID171474764
Molecular FormulaC48H73NO9
Molecular Weight808.11 g/mol
Exact Mass807.53
IUPAC Name(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid
SMILESCCCCCCCCCCC[C@](CCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C48H73NO9/c1-5-6-7-8-9-11-14-17-26-35-48(46(55)57-38-40-30-23-20-24-31-40,45(54)49-41(33-34-42(50)51)44(53)58-47(2,3)4)36-27-18-15-12-10-13-16-25-32-43(52)56-37-39-28-21-19-22-29-39/h19-24,28-31,41H,5-18,25-27,32-38H2,1-4H3,(H,49,54)(H,50,51)/t41-,48-/m0/s1
InChIKeyCMNWUQIXLHYXIW-PIYMSIGMSA-N
XLogP10.97
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.11
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid with MolForge

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Related Compounds

1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid
CID 161362948
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid
CID 156535342
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
benzyl heptadecanoate
CID 522569
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 133126490

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid (CID 171474764) is (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid is CCCCCCCCCCC[C@](CCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid?
The InChIKey is CMNWUQIXLHYXIW-PIYMSIGMSA-N. The full InChI is InChI=1S/C48H73NO9/c1-5-6-7-8-9-11-14-17-26-35-48(46(55)57-38-40-30-23-20-24-31-40,45(54)49-41(33-34-42(50)51)44(53)58-47(2,3)4)36-27-18-15-12-10-13-16-25-32-43(52)56-37-39-28-21-19-22-29-39/h19-24,28-31,41H,5-18,25-27,32-38H2,1-4H3,(H,49,54)(H,50,51)/t41-,48-/m0/s1.
What are the key properties of (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid?
(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid has a molecular weight of 808.11 g/mol, XLogP of 10.97, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid is sourced from PubChem (CID 171474764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).