4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid

C33H50N2O8 — CID 158081603

IUPAC4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)[C@@H](CC(=O)C(NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)CC(C)C)C(C)C)Cc1ccc(O)cc1
InChIInChI=1S/C33H50N2O8/c1-19(2)14-25(18-28(38)27(15-20(3)4)34-30(40)12-13-31(41)42)33(43)35-32(21(5)6)29(39)17-24(22(7)36)16-23-8-10-26(37)11-9-23/h8-11,19-21,24-25,27,32,37H,12-18H2,1-7H3,(H,34,40)(H,35,43)(H,41,42)/t24-,25-,27+,32?/m1/s1
InChIKeyWYZRHZRTECDNPF-HRQFLMORSA-N
MW602.77 g/mol
LogP4.26
Rot. Bonds20

About 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid

4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid (PubChem CID 158081603) has the molecular formula C33H50N2O8 and a molecular weight of 602.77 g/mol. Its IUPAC name is 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid
PubChem CID158081603
Molecular FormulaC33H50N2O8
Molecular Weight602.77 g/mol
Exact Mass602.36
IUPAC Name4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)[C@@H](CC(=O)C(NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)CC(C)C)C(C)C)Cc1ccc(O)cc1
InChIInChI=1S/C33H50N2O8/c1-19(2)14-25(18-28(38)27(15-20(3)4)34-30(40)12-13-31(41)42)33(43)35-32(21(5)6)29(39)17-24(22(7)36)16-23-8-10-26(37)11-9-23/h8-11,19-21,24-25,27,32,37H,12-18H2,1-7H3,(H,34,40)(H,35,43)(H,41,42)/t24-,25-,27+,32?/m1/s1
InChIKeyWYZRHZRTECDNPF-HRQFLMORSA-N
XLogP4.26
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.77
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 157492090
(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid
CID 159922997
(2R,5R)-N-[(2R)-6-[[(4R,7S)-8-[[(3R,6S)-7-[[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-(1H-imidazol-5-ylmethyl)-2-methyl-4,7-dioxoheptan-3-yl]amino]-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]-5-[[(2S,5R)-2-[(4-hydroxyphenyl)methyl]-5-[3-(4-hydroxyphenyl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxo-2-propan-2-ylheptanediamide
CID 159169682
4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(4-methyl-2-oxochromen-7-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 25126435
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 21147885
4-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 13192765
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19954083
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 56832703
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 175880665
(2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid
CID 158635306
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11571169

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid (CID 158081603) is 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid is CC(=O)[C@@H](CC(=O)C(NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)CC(C)C)C(C)C)Cc1ccc(O)cc1.
What is the InChIKey of 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is WYZRHZRTECDNPF-HRQFLMORSA-N. The full InChI is InChI=1S/C33H50N2O8/c1-19(2)14-25(18-28(38)27(15-20(3)4)34-30(40)12-13-31(41)42)33(43)35-32(21(5)6)29(39)17-24(22(7)36)16-23-8-10-26(37)11-9-23/h8-11,19-21,24-25,27,32,37H,12-18H2,1-7H3,(H,34,40)(H,35,43)(H,41,42)/t24-,25-,27+,32?/m1/s1.
What are the key properties of 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid?
4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 602.77 g/mol, XLogP of 4.26, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 158081603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).