(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid

C46H68N2O8 — CID 158726694

IUPAC(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid
SMILESCCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C46H68N2O8/c1-10-12-14-17-37(29-38(49)18-15-19-39(50)36-26-24-35(25-27-36)34-22-20-33(21-23-34)16-13-11-2)44(53)48-42(32(6)56-46(7,8)9)40(51)28-31(5)43(52)47-41(30(3)4)45(54)55/h20-27,30-32,37,41-42H,10-19,28-29H2,1-9H3,(H,47,52)(H,48,53)(H,54,55)/t31-,32-,37-,41+,42+/m1/s1
InChIKeyYQPCZNOZMMOVEM-XLTIKIGASA-N
MW777.06 g/mol
LogP8.71
Rot. Bonds26

About (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid (PubChem CID 158726694) has the molecular formula C46H68N2O8 and a molecular weight of 777.06 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid
PubChem CID158726694
Molecular FormulaC46H68N2O8
Molecular Weight777.06 g/mol
Exact Mass776.50
IUPAC Name(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid
SMILESCCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C46H68N2O8/c1-10-12-14-17-37(29-38(49)18-15-19-39(50)36-26-24-35(25-27-36)34-22-20-33(21-23-34)16-13-11-2)44(53)48-42(32(6)56-46(7,8)9)40(51)28-31(5)43(52)47-41(30(3)4)45(54)55/h20-27,30-32,37,41-42H,10-19,28-29H2,1-9H3,(H,47,52)(H,48,53)(H,54,55)/t31-,32-,37-,41+,42+/m1/s1
InChIKeyYQPCZNOZMMOVEM-XLTIKIGASA-N
XLogP8.71
TPSA155.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.06
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid
CID 157143147
(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium
CID 157143146
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 160539751
[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 159126203
(2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid
CID 161028670
(2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide
CID 159601123
(2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid
CID 158668309
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 159040663
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 161331191
(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(3-methyloxiran-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158310387
(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
CID 159818166
(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride
CID 159067999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid (CID 158726694) is (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid is CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid?
The InChIKey is YQPCZNOZMMOVEM-XLTIKIGASA-N. The full InChI is InChI=1S/C46H68N2O8/c1-10-12-14-17-37(29-38(49)18-15-19-39(50)36-26-24-35(25-27-36)34-22-20-33(21-23-34)16-13-11-2)44(53)48-42(32(6)56-46(7,8)9)40(51)28-31(5)43(52)47-41(30(3)4)45(54)55/h20-27,30-32,37,41-42H,10-19,28-29H2,1-9H3,(H,47,52)(H,48,53)(H,54,55)/t31-,32-,37-,41+,42+/m1/s1.
What are the key properties of (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid has a molecular weight of 777.06 g/mol, XLogP of 8.71, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 158726694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).