benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate

C27H30N4O4 — CID 16746565

IUPACbenzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H30N4O4/c1-18(2)14-22(27(34)35-16-19-8-4-3-5-9-19)30-25(32)23-24(29-17-28-23)26(33)31-13-12-20-10-6-7-11-21(20)15-31/h3-11,17-18,22H,12-16H2,1-2H3,(H,28,29)(H,30,32)/t22-/m0/s1
InChIKeyAZCUXRSYCDTJHJ-QFIPXVFZSA-N
MW474.56 g/mol
LogP3.50
Rot. Bonds8

About benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate (PubChem CID 16746565) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate
PubChem CID16746565
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Namebenzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H30N4O4/c1-18(2)14-22(27(34)35-16-19-8-4-3-5-9-19)30-25(32)23-24(29-17-28-23)26(33)31-13-12-20-10-6-7-11-21(20)15-31/h3-11,17-18,22H,12-16H2,1-2H3,(H,28,29)(H,30,32)/t22-/m0/s1
InChIKeyAZCUXRSYCDTJHJ-QFIPXVFZSA-N
XLogP3.50
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate (CID 16746565) is benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate?
The InChIKey is AZCUXRSYCDTJHJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-18(2)14-22(27(34)35-16-19-8-4-3-5-9-19)30-25(32)23-24(29-17-28-23)26(33)31-13-12-20-10-6-7-11-21(20)15-31/h3-11,17-18,22H,12-16H2,1-2H3,(H,28,29)(H,30,32)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate has a molecular weight of 474.56 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 16746565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).