(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid

C30H33N3O8 — CID 10209853

IUPAC(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid
SMILESCOc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1nccc2ccccc12)C(C)C
InChIInChI=1S/C30H33N3O8/c1-17(2)28(33-26(36)14-21-13-20(18(3)34)9-10-25(21)40-4)29(39)32-23(15-27(37)38)24(35)16-41-30-22-8-6-5-7-19(22)11-12-31-30/h5-13,17,23,28H,14-16H2,1-4H3,(H,32,39)(H,33,36)(H,37,38)/t23-,28-/m0/s1
InChIKeyDRXUQDMGXBLRRY-FIPFOOKPSA-N
MW563.61 g/mol
LogP2.74
Rot. Bonds14

About (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid

(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid (PubChem CID 10209853) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid
PubChem CID10209853
Molecular FormulaC30H33N3O8
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid
SMILESCOc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1nccc2ccccc12)C(C)C
InChIInChI=1S/C30H33N3O8/c1-17(2)28(33-26(36)14-21-13-20(18(3)34)9-10-25(21)40-4)29(39)32-23(15-27(37)38)24(35)16-41-30-22-8-6-5-7-19(22)11-12-31-30/h5-13,17,23,28H,14-16H2,1-4H3,(H,32,39)(H,33,36)(H,37,38)/t23-,28-/m0/s1
InChIKeyDRXUQDMGXBLRRY-FIPFOOKPSA-N
XLogP2.74
TPSA160.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid with MolForge

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Related Compounds

(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]-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]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid
CID 142122499
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-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid
CID 142122458
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid
CID 10208149
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-4-oxopentanoic acid
CID 142122516
5-acetyloxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid;5-benzoyloxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 91245705
(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
5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 58616922

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid (CID 10209853) is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid is COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1nccc2ccccc12)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid?
The InChIKey is DRXUQDMGXBLRRY-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-17(2)28(33-26(36)14-21-13-20(18(3)34)9-10-25(21)40-4)29(39)32-23(15-27(37)38)24(35)16-41-30-22-8-6-5-7-19(22)11-12-31-30/h5-13,17,23,28H,14-16H2,1-4H3,(H,32,39)(H,33,36)(H,37,38)/t23-,28-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid?
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid has a molecular weight of 563.61 g/mol, XLogP of 2.74, 14 rotatable bonds, 3 hydrogen bond donors, and 8 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-isoquinolin-1-yloxy-4-oxopentanoic acid is sourced from PubChem (CID 10209853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).