(2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal

C29H34N4O2 — CID 154732791

IUPAC(2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
SMILESO=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28-/m1/s1
InChIKeyVZCULZJNALRGNB-QKBZBAIHSA-N
MW470.62 g/mol
LogP4.50
Rot. Bonds8

About (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal

(2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal (PubChem CID 154732791) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal.

Molecular Properties

Compound Name(2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
PubChem CID154732791
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name(2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
SMILESO=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28-/m1/s1
InChIKeyVZCULZJNALRGNB-QKBZBAIHSA-N
XLogP4.50
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal with MolForge

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Related Compounds

(2S)-2-[[(3R,4aS,8aR)-2-(4-bromobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
CID 118729215
(2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid
CID 90478332
(2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid
CID 121225426
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
(2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
CID 154945509
benzyl N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54208695
(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021229
2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide
CID 54331333
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18496098
(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide
CID 54065800
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
The IUPAC name of (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal (CID 154732791) is (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal.
What is the SMILES notation for (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
The canonical SMILES for (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal is O=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
The InChIKey is VZCULZJNALRGNB-QKBZBAIHSA-N. The full InChI is InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28-/m1/s1.
What are the key properties of (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal?
(2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal has a molecular weight of 470.62 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal is sourced from PubChem (CID 154732791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).