(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid

C26H37N3O8 — CID 10208149

IUPAC(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid
SMILESCOc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CNC(=O)CC(C)C)C(C)C
InChIInChI=1S/C26H37N3O8/c1-14(2)9-22(32)27-13-20(31)19(12-24(34)35)28-26(36)25(15(3)4)29-23(33)11-18-10-17(16(5)30)7-8-21(18)37-6/h7-8,10,14-15,19,25H,9,11-13H2,1-6H3,(H,27,32)(H,28,36)(H,29,33)(H,34,35)/t19-,25-/m0/s1
InChIKeyRTVDTIGHOBMUGS-DFBJGRDBSA-N
MW519.60 g/mol
LogP1.27
Rot. Bonds15

About (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid

(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid (PubChem CID 10208149) has the molecular formula C26H37N3O8 and a molecular weight of 519.60 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid
PubChem CID10208149
Molecular FormulaC26H37N3O8
Molecular Weight519.60 g/mol
Exact Mass519.26
IUPAC Name(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid
SMILESCOc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CNC(=O)CC(C)C)C(C)C
InChIInChI=1S/C26H37N3O8/c1-14(2)9-22(32)27-13-20(31)19(12-24(34)35)28-26(36)25(15(3)4)29-23(33)11-18-10-17(16(5)30)7-8-21(18)37-6/h7-8,10,14-15,19,25H,9,11-13H2,1-6H3,(H,27,32)(H,28,36)(H,29,33)(H,34,35)/t19-,25-/m0/s1
InChIKeyRTVDTIGHOBMUGS-DFBJGRDBSA-N
XLogP1.27
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid
CID 142122469
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid
CID 142122477
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid
CID 10304599
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid
CID 10168086
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid
CID 142122499
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid
CID 10280030
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid
CID 142122458
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-4-oxopentanoic acid
CID 142122516
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid
CID 10209853
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid
CID 59954279
acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide
CID 142146260

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid (CID 10208149) is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid is COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CNC(=O)CC(C)C)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid?
The InChIKey is RTVDTIGHOBMUGS-DFBJGRDBSA-N. The full InChI is InChI=1S/C26H37N3O8/c1-14(2)9-22(32)27-13-20(31)19(12-24(34)35)28-26(36)25(15(3)4)29-23(33)11-18-10-17(16(5)30)7-8-21(18)37-6/h7-8,10,14-15,19,25H,9,11-13H2,1-6H3,(H,27,32)(H,28,36)(H,29,33)(H,34,35)/t19-,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid?
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid has a molecular weight of 519.60 g/mol, XLogP of 1.27, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid is sourced from PubChem (CID 10208149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).