benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C56H64N4O9 — CID 22942141

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 22942141) has the molecular formula C56H64N4O9 and a molecular weight of 937.15 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• PubChem CID: 22942141
• Molecular Formula: C56H64N4O9
• Molecular Weight: 937.15 g/mol
• Exact Mass: 936.47
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• SMILES: Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C56H64N4O9/c1-36(2)31-49(54(65)67-34-39-22-11-8-12-23-39)59-52(63)47(32-38-20-9-7-10-21-38)57-53(64)48(33-40-24-14-13-19-37(40)3)58-51(62)46(29-30-50(61)69-56(4,5)6)60-55(66)68-35-45-43-27-17-15-25-41(43)42-26-16-18-28-44(42)45/h7-28,36,45-49H,29-35H2,1-6H3,(H,57,64)(H,58,62)(H,59,63)(H,60,66)/t46-,47-,48-,49-/m0/s1
• InChIKey: LIHIJFALOVMRHB-HVRJTYTESA-N
• XLogP: 8.05
• TPSA: 178.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.15
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 22942141) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The InChIKey is LIHIJFALOVMRHB-HVRJTYTESA-N. The full InChI is InChI=1S/C56H64N4O9/c1-36(2)31-49(54(65)67-34-39-22-11-8-12-23-39)59-52(63)47(32-38-20-9-7-10-21-38)57-53(64)48(33-40-24-14-13-19-37(40)3)58-51(62)46(29-30-50(61)69-56(4,5)6)60-55(66)68-35-45-43-27-17-15-25-41(43)42-26-16-18-28-44(42)45/h7-28,36,45-49H,29-35H2,1-6H3,(H,57,64)(H,58,62)(H,59,63)(H,60,66)/t46-,47-,48-,49-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 937.15 g/mol, XLogP of 8.05, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 22942141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).