[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate

About [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 160503577) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name	[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID	160503577
Molecular Formula	C33H44N4O5
Molecular Weight	576.74 g/mol
Exact Mass	576.33
IUPAC Name	[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate
SMILES	C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)C(CC(=O)C(C)/C=C/C)C(C)C)N3)ccc2cn1
InChI	InChI=1S/C33H44N4O5/c1-8-11-21(5)30(38)18-28(20(3)4)31(39)35-22(6)32(40)37-15-10-12-29(36-37)33(41)42-23(7)24-13-14-25-19-34-27(9-2)17-26(25)16-24/h8-9,11,13-14,16-17,19-23,28-29,36H,2,10,12,15,18H2,1,3-7H3,(H,35,39)/b11-8+/t21?,22-,23+,28?,29-/m0/s1
InChIKey	MGRQAEZQOZLMJA-ONMFITCDSA-N
XLogP	4.93
TPSA	117.70 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate (CID 160503577) is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate is C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)C(CC(=O)C(C)/C=C/C)C(C)C)N3)ccc2cn1.

What is the InChIKey of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is MGRQAEZQOZLMJA-ONMFITCDSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-8-11-21(5)30(38)18-28(20(3)4)31(39)35-22(6)32(40)37-15-10-12-29(36-37)33(41)42-23(7)24-13-14-25-19-34-27(9-2)17-26(25)16-24/h8-9,11,13-14,16-17,19-23,28-29,36H,2,10,12,15,18H2,1,3-7H3,(H,35,39)/b11-8+/t21?,22-,23+,28?,29-/m0/s1.

What are the key properties of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate?

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 576.74 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-5-methyl-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 160503577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).