2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid

C34H52N4O6 — CID 67103289

IUPAC2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid
SMILESCCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)/C=C1\c2ccccc2C(=O)NC1C(C)CC)C(C)CC)C(C)CC)C(=O)O
InChIInChI=1S/C34H52N4O6/c1-9-15-22(8)30(34(43)44)38-33(42)29(21(7)12-4)37-32(41)28(20(6)11-3)35-26(39)18-25-23-16-13-14-17-24(23)31(40)36-27(25)19(5)10-2/h13-14,16-22,27-30H,9-12,15H2,1-8H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)(H,43,44)/b25-18+
InChIKeyUNEOZJSAZCKQEL-XIEYBQDHSA-N
MW612.81 g/mol
LogP4.30
Rot. Bonds16

About 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid

2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid (PubChem CID 67103289) has the molecular formula C34H52N4O6 and a molecular weight of 612.81 g/mol. Its IUPAC name is 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid
PubChem CID67103289
Molecular FormulaC34H52N4O6
Molecular Weight612.81 g/mol
Exact Mass612.39
IUPAC Name2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid
SMILESCCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)/C=C1\c2ccccc2C(=O)NC1C(C)CC)C(C)CC)C(C)CC)C(=O)O
InChIInChI=1S/C34H52N4O6/c1-9-15-22(8)30(34(43)44)38-33(42)29(21(7)12-4)37-32(41)28(20(6)11-3)35-26(39)18-25-23-16-13-14-17-24(23)31(40)36-27(25)19(5)10-2/h13-14,16-22,27-30H,9-12,15H2,1-8H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)(H,43,44)/b25-18+
InChIKeyUNEOZJSAZCKQEL-XIEYBQDHSA-N
XLogP4.30
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.81
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid?
The IUPAC name of 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid (CID 67103289) is 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid?
The canonical SMILES for 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid is CCCC(C)C(NC(=O)C(NC(=O)C(NC(=O)/C=C1\c2ccccc2C(=O)NC1C(C)CC)C(C)CC)C(C)CC)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid?
The InChIKey is UNEOZJSAZCKQEL-XIEYBQDHSA-N. The full InChI is InChI=1S/C34H52N4O6/c1-9-15-22(8)30(34(43)44)38-33(42)29(21(7)12-4)37-32(41)28(20(6)11-3)35-26(39)18-25-23-16-13-14-17-24(23)31(40)36-27(25)19(5)10-2/h13-14,16-22,27-30H,9-12,15H2,1-8H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)(H,43,44)/b25-18+.
What are the key properties of 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid?
2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid has a molecular weight of 612.81 g/mol, XLogP of 4.30, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylhexanoic acid is sourced from PubChem (CID 67103289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).