methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate

C45H40N6O5S2 — CID 46878627

About methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate

methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 46878627) has the molecular formula C45H40N6O5S2 and a molecular weight of 808.99 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
• PubChem CID: 46878627
• Molecular Formula: C45H40N6O5S2
• Molecular Weight: 808.99 g/mol
• Exact Mass: 808.25
• IUPAC Name: methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1csc(-c2cccs2)n1
• InChI: InChI=1S/C45H40N6O5S2/c1-56-44(55)37(26-35-28-51(30-47-35)45(32-17-8-3-9-18-32,33-19-10-4-11-20-33)34-21-12-5-13-22-34)49-42(54)36(25-31-15-6-2-7-16-31)48-40(52)27-46-41(53)38-29-58-43(50-38)39-23-14-24-57-39/h2-24,28-30,36-37H,25-27H2,1H3,(H,46,53)(H,48,52)(H,49,54)/t36-,37-/m0/s1
• InChIKey: KIDRJDGGFTZRTF-BCRBLDSWSA-N
• XLogP: 6.27
• TPSA: 144.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.99
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate (CID 46878627) is methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1csc(-c2cccs2)n1.

What is the InChIKey of methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?

The InChIKey is KIDRJDGGFTZRTF-BCRBLDSWSA-N. The full InChI is InChI=1S/C45H40N6O5S2/c1-56-44(55)37(26-35-28-51(30-47-35)45(32-17-8-3-9-18-32,33-19-10-4-11-20-33)34-21-12-5-13-22-34)49-42(54)36(25-31-15-6-2-7-16-31)48-40(52)27-46-41(53)38-29-58-43(50-38)39-23-14-24-57-39/h2-24,28-30,36-37H,25-27H2,1H3,(H,46,53)(H,48,52)(H,49,54)/t36-,37-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?

methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 808.99 g/mol, XLogP of 6.27, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 46878627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).