ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate

C51H49BrClN7O4 — CID 88501151

About ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate

ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate (PubChem CID 88501151) has the molecular formula C51H49BrClN7O4 and a molecular weight of 939.36 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate
• PubChem CID: 88501151
• Molecular Formula: C51H49BrClN7O4
• Molecular Weight: 939.36 g/mol
• Exact Mass: 937.27
• IUPAC Name: ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate
• SMILES: CCCCc1nc(Cl)c(C(=O)N[C@H](C(=O)OCC)[C@@H](C)CC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C51H49BrClN7O4/c1-5-8-28-42-54-47(53)46(49(61)55-45(33(4)6-2)50(62)64-7-3)59(42)31-40-37-29-30-63-32-41(37)44(52)43(40)38-26-18-19-27-39(38)48-56-58-60(57-48)51(34-20-12-9-13-21-34,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h9-27,29-30,32-33,45H,5-8,28,31H2,1-4H3,(H,55,61)/t33-,45-/m0/s1
• InChIKey: NSHYTTQBTGZIAM-RKCQUONGSA-N
• XLogP: 11.26
• TPSA: 129.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.36
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	1
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 ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate?

The IUPAC name of ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate (CID 88501151) is ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate.

What is the SMILES notation for ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate?

The canonical SMILES for ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate is CCCCc1nc(Cl)c(C(=O)N[C@H](C(=O)OCC)[C@@H](C)CC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate?

The InChIKey is NSHYTTQBTGZIAM-RKCQUONGSA-N. The full InChI is InChI=1S/C51H49BrClN7O4/c1-5-8-28-42-54-47(53)46(49(61)55-45(33(4)6-2)50(62)64-7-3)59(42)31-40-37-29-30-63-32-41(37)44(52)43(40)38-26-18-19-27-39(38)48-56-58-60(57-48)51(34-20-12-9-13-21-34,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h9-27,29-30,32-33,45H,5-8,28,31H2,1-4H3,(H,55,61)/t33-,45-/m0/s1.

What are the key properties of ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate?

ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate has a molecular weight of 939.36 g/mol, XLogP of 11.26, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 88501151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).