(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid

C36H49NO9 — CID 160633967

IUPAC(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid
SMILESCC(C)[C@@H](CC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H49NO9/c1-23(2)28(34(42)43)21-30(38)29(18-24-14-16-27(17-15-24)45-35(3,4)5)37-33(41)26(20-32(40)46-36(6,7)8)19-31(39)44-22-25-12-10-9-11-13-25/h9-17,23,26,28-29H,18-22H2,1-8H3,(H,37,41)(H,42,43)/t26-,28+,29-/m0/s1
InChIKeyRIHFQQWVIDXVEP-MKYKQAKUSA-N
MW639.79 g/mol
LogP5.69
Rot. Bonds16

About (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid

(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid (PubChem CID 160633967) has the molecular formula C36H49NO9 and a molecular weight of 639.79 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid
PubChem CID160633967
Molecular FormulaC36H49NO9
Molecular Weight639.79 g/mol
Exact Mass639.34
IUPAC Name(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid
SMILESCC(C)[C@@H](CC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H49NO9/c1-23(2)28(34(42)43)21-30(38)29(18-24-14-16-27(17-15-24)45-35(3,4)5)37-33(41)26(20-32(40)46-36(6,7)8)19-31(39)44-22-25-12-10-9-11-13-25/h9-17,23,26,28-29H,18-22H2,1-8H3,(H,37,41)(H,42,43)/t26-,28+,29-/m0/s1
InChIKeyRIHFQQWVIDXVEP-MKYKQAKUSA-N
XLogP5.69
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-O-benzyl 1-O-tert-butyl (3S)-3-[[(2S,5S)-6-methyl-5-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoheptan-2-yl]carbamoyl]pentanedioate
CID 58206087
8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate
CID 58206107
3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 91159705
1-O-benzyl 4-O-tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]butanedioate
CID 10602181
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 175929326
benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 131713308
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(2S,5R)-6-methyl-1-(1-methylindol-3-yl)-5-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-3-oxoheptan-2-yl]carbamoyl]pentanedioate
CID 153007320
4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate
CID 160525484
benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate
CID 159827829
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate
CID 162237981

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid?
The IUPAC name of (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid (CID 160633967) is (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid.
What is the SMILES notation for (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid?
The canonical SMILES for (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid is CC(C)[C@@H](CC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid?
The InChIKey is RIHFQQWVIDXVEP-MKYKQAKUSA-N. The full InChI is InChI=1S/C36H49NO9/c1-23(2)28(34(42)43)21-30(38)29(18-24-14-16-27(17-15-24)45-35(3,4)5)37-33(41)26(20-32(40)46-36(6,7)8)19-31(39)44-22-25-12-10-9-11-13-25/h9-17,23,26,28-29H,18-22H2,1-8H3,(H,37,41)(H,42,43)/t26-,28+,29-/m0/s1.
What are the key properties of (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid?
(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid has a molecular weight of 639.79 g/mol, XLogP of 5.69, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 160633967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).