(2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide

C33H38N4O3 — CID 67103114

IUPAC(2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide
SMILESCCC(C)C1NC(=O)c2ccccc2/C1=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C33H38N4O3/c1-5-20(3)30(34)33(40)36-28-18-12-10-15-24(28)23-14-9-11-17-27(23)35-29(38)19-26-22-13-7-8-16-25(22)32(39)37-31(26)21(4)6-2/h7-21,30-31H,5-6,34H2,1-4H3,(H,35,38)(H,36,40)(H,37,39)/b26-19-/t20-,21?,30-,31?/m0/s1
InChIKeyCKVYVPAXFQJHFJ-WFLSWABTSA-N
MW538.69 g/mol
LogP5.85
Rot. Bonds9

About (2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide

(2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide (PubChem CID 67103114) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide
PubChem CID67103114
Molecular FormulaC33H38N4O3
Molecular Weight538.69 g/mol
Exact Mass538.29
IUPAC Name(2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide
SMILESCCC(C)C1NC(=O)c2ccccc2/C1=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C33H38N4O3/c1-5-20(3)30(34)33(40)36-28-18-12-10-15-24(28)23-14-9-11-17-27(23)35-29(38)19-26-22-13-7-8-16-25(22)32(39)37-31(26)21(4)6-2/h7-21,30-31H,5-6,34H2,1-4H3,(H,35,38)(H,36,40)(H,37,39)/b26-19-/t20-,21?,30-,31?/m0/s1
InChIKeyCKVYVPAXFQJHFJ-WFLSWABTSA-N
XLogP5.85
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.85
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-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide (CID 67103114) is (2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide is CCC(C)C1NC(=O)c2ccccc2/C1=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide?
The InChIKey is CKVYVPAXFQJHFJ-WFLSWABTSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-5-20(3)30(34)33(40)36-28-18-12-10-15-24(28)23-14-9-11-17-27(23)35-29(38)19-26-22-13-7-8-16-25(22)32(39)37-31(26)21(4)6-2/h7-21,30-31H,5-6,34H2,1-4H3,(H,35,38)(H,36,40)(H,37,39)/b26-19-/t20-,21?,30-,31?/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide?
(2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide has a molecular weight of 538.69 g/mol, XLogP of 5.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide is sourced from PubChem (CID 67103114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).