benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C57H59N5O9 — CID 11094236

About benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 11094236) has the molecular formula C57H59N5O9 and a molecular weight of 958.12 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• PubChem CID: 11094236
• Molecular Formula: C57H59N5O9
• Molecular Weight: 958.12 g/mol
• Exact Mass: 957.43
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
• InChI: InChI=1S/C57H59N5O9/c1-38(2)30-51(56(67)70-36-42-20-10-5-11-21-42)61-55(66)50(31-39-16-6-3-7-17-39)60-53(64)34-58-52(63)33-59-54(65)49(32-40-26-28-43(29-27-40)69-35-41-18-8-4-9-19-41)62-57(68)71-37-48-46-24-14-12-22-44(46)45-23-13-15-25-47(45)48/h3-29,38,48-51H,30-37H2,1-2H3,(H,58,63)(H,59,65)(H,60,64)(H,61,66)(H,62,68)/t49-,50-,51-/m0/s1
• InChIKey: GGMCNUSREGKBEA-HTZDTEJJSA-N
• XLogP: 6.95
• TPSA: 190.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.12
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 11094236) is benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The InChIKey is GGMCNUSREGKBEA-HTZDTEJJSA-N. The full InChI is InChI=1S/C57H59N5O9/c1-38(2)30-51(56(67)70-36-42-20-10-5-11-21-42)61-55(66)50(31-39-16-6-3-7-17-39)60-53(64)34-58-52(63)33-59-54(65)49(32-40-26-28-43(29-27-40)69-35-41-18-8-4-9-19-41)62-57(68)71-37-48-46-24-14-12-22-44(46)45-23-13-15-25-47(45)48/h3-29,38,48-51H,30-37H2,1-2H3,(H,58,63)(H,59,65)(H,60,64)(H,61,66)(H,62,68)/t49-,50-,51-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 958.12 g/mol, XLogP of 6.95, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11094236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).