methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate

C44H47N5O5S — CID 10533144

About methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate (PubChem CID 10533144) has the molecular formula C44H47N5O5S and a molecular weight of 757.96 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate
• PubChem CID: 10533144
• Molecular Formula: C44H47N5O5S
• Molecular Weight: 757.96 g/mol
• Exact Mass: 757.33
• IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate
• SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(C)C
• InChI: InChI=1S/C44H47N5O5S/c1-30(2)39(42(52)49-27-32-17-15-14-16-31(32)26-38(49)41(51)46-36(24-25-55-4)43(53)54-3)47-40(50)37-28-48(29-45-37)44(33-18-8-5-9-19-33,34-20-10-6-11-21-34)35-22-12-7-13-23-35/h5-23,28-30,36,38-39H,24-27H2,1-4H3,(H,46,51)(H,47,50)/t36-,38-,39-/m0/s1
• InChIKey: JDEMPORDZMJUGF-MINDXDAISA-N
• XLogP: 5.84
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.96
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate?

The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate (CID 10533144) is methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate?

The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(C)C.

What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate?

The InChIKey is JDEMPORDZMJUGF-MINDXDAISA-N. The full InChI is InChI=1S/C44H47N5O5S/c1-30(2)39(42(52)49-27-32-17-15-14-16-31(32)26-38(49)41(51)46-36(24-25-55-4)43(53)54-3)47-40(50)37-28-48(29-45-37)44(33-18-8-5-9-19-33,34-20-10-6-11-21-34)35-22-12-7-13-23-35/h5-23,28-30,36,38-39H,24-27H2,1-4H3,(H,46,51)(H,47,50)/t36-,38-,39-/m0/s1.

What are the key properties of methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate?

methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate has a molecular weight of 757.96 g/mol, XLogP of 5.84, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-methylsulfanyl-2-[[(3S)-2-[(2S)-3-methyl-2-[(1-tritylimidazole-4-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate is sourced from PubChem (CID 10533144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).