(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]-2,3-dimethylpentanoic acid

C28H41N3O5 — CID 67103079

IUPAC(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]-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@](C)(C(=O)O)[C@@H](C)CC
InChIInChI=1S/C28H41N3O5/c1-8-16(4)23-21(19-13-11-12-14-20(19)25(33)30-23)15-22(32)29-24(17(5)9-2)26(34)31-28(7,27(35)36)18(6)10-3/h11-18,23-24H,8-10H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t16-,17-,18-,23-,24-,28-/m0/s1
InChIKeyWLGKMYVGFNPDIV-JFXTZGNCSA-N
MW499.65 g/mol
LogP3.76
Rot. Bonds11

About (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]-2,3-dimethylpentanoic acid

(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]-2,3-dimethylpentanoic acid (PubChem CID 67103079) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is (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]-2,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(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]-2,3-dimethylpentanoic acid
PubChem CID67103079
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC Name(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]-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@](C)(C(=O)O)[C@@H](C)CC
InChIInChI=1S/C28H41N3O5/c1-8-16(4)23-21(19-13-11-12-14-20(19)25(33)30-23)15-22(32)29-24(17(5)9-2)26(34)31-28(7,27(35)36)18(6)10-3/h11-18,23-24H,8-10H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t16-,17-,18-,23-,24-,28-/m0/s1
InChIKeyWLGKMYVGFNPDIV-JFXTZGNCSA-N
XLogP3.76
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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]-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-[[2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-3-methylpentanoyl]amino]-2,3-dimethylpentanoic acid?
The IUPAC name of (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]-2,3-dimethylpentanoic acid (CID 67103079) is (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]-2,3-dimethylpentanoic acid.
What is the SMILES notation for (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]-2,3-dimethylpentanoic acid?
The canonical SMILES for (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]-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@](C)(C(=O)O)[C@@H](C)CC.
What is the InChIKey of (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]-2,3-dimethylpentanoic acid?
The InChIKey is WLGKMYVGFNPDIV-JFXTZGNCSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-8-16(4)23-21(19-13-11-12-14-20(19)25(33)30-23)15-22(32)29-24(17(5)9-2)26(34)31-28(7,27(35)36)18(6)10-3/h11-18,23-24H,8-10H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t16-,17-,18-,23-,24-,28-/m0/s1.
What are the key properties of (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]-2,3-dimethylpentanoic acid?
(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]-2,3-dimethylpentanoic acid has a molecular weight of 499.65 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-2,3-dimethylpentanoic acid is sourced from PubChem (CID 67103079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).