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

C34H52N4O6 — CID 67103290

IUPAC(2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C=C1c2ccccc2C(=O)N[C@H]1[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@](C)(C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C34H52N4O6/c1-10-19(5)27-25(23-16-14-15-17-24(23)30(40)36-27)18-26(39)35-28(20(6)11-2)31(41)37-29(21(7)12-3)32(42)38-34(9,33(43)44)22(8)13-4/h14-22,27-29H,10-13H2,1-9H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)(H,43,44)/t19-,20-,21-,22-,27-,28-,29-,34-/m0/s1
InChIKeyWQZKNGORBNCNAT-MCICMRGTSA-N
MW612.81 g/mol
LogP4.30
Rot. Bonds15

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

(2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid (PubChem CID 67103290) has the molecular formula C34H52N4O6 and a molecular weight of 612.81 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid
PubChem CID67103290
Molecular FormulaC34H52N4O6
Molecular Weight612.81 g/mol
Exact Mass612.39
IUPAC Name(2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C=C1c2ccccc2C(=O)N[C@H]1[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@](C)(C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C34H52N4O6/c1-10-19(5)27-25(23-16-14-15-17-24(23)30(40)36-27)18-26(39)35-28(20(6)11-2)31(41)37-29(21(7)12-3)32(42)38-34(9,33(43)44)22(8)13-4/h14-22,27-29H,10-13H2,1-9H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)(H,43,44)/t19-,20-,21-,22-,27-,28-,29-,34-/m0/s1
InChIKeyWQZKNGORBNCNAT-MCICMRGTSA-N
XLogP4.30
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
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 (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid (CID 67103290) is (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C=C1c2ccccc2C(=O)N[C@H]1[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@](C)(C(=O)O)[C@@H](C)CC)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid?
The InChIKey is WQZKNGORBNCNAT-MCICMRGTSA-N. The full InChI is InChI=1S/C34H52N4O6/c1-10-19(5)27-25(23-16-14-15-17-24(23)30(40)36-27)18-26(39)35-28(20(6)11-2)31(41)37-29(21(7)12-3)32(42)38-34(9,33(43)44)22(8)13-4/h14-22,27-29H,10-13H2,1-9H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)(H,43,44)/t19-,20-,21-,22-,27-,28-,29-,34-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid?
(2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid has a molecular weight of 612.81 g/mol, XLogP of 4.30, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid is sourced from PubChem (CID 67103290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).