benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate

C46H55N5O9 — CID 159552995

About benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate

benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate (PubChem CID 159552995) has the molecular formula C46H55N5O9 and a molecular weight of 821.97 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
• PubChem CID: 159552995
• Molecular Formula: C46H55N5O9
• Molecular Weight: 821.97 g/mol
• Exact Mass: 821.40
• IUPAC Name: benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
• SMILES: CC(C)(C)OC[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)N(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OCc1ccccc1
• InChI: InChI=1S/C46H55N5O9/c1-45(2,3)59-29-38(41(53)47-25-40(52)57-27-32-19-11-8-12-20-32)48-42(54)39(30-60-46(4,5)6)49-43(55)51(26-31-17-9-7-10-18-31)50-44(56)58-28-37-35-23-15-13-21-33(35)34-22-14-16-24-36(34)37/h7-24,37-39H,25-30H2,1-6H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t38-,39-/m0/s1
• InChIKey: GBAZYGSMLSHVCP-YDAXCOIMSA-N
• XLogP: 6.00
• TPSA: 173.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.97
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate?

The IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate (CID 159552995) is benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate?

The canonical SMILES for benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate is CC(C)(C)OC[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)N(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate?

The InChIKey is GBAZYGSMLSHVCP-YDAXCOIMSA-N. The full InChI is InChI=1S/C46H55N5O9/c1-45(2,3)59-29-38(41(53)47-25-40(52)57-27-32-19-11-8-12-20-32)48-42(54)39(30-60-46(4,5)6)49-43(55)51(26-31-17-9-7-10-18-31)50-44(56)58-28-37-35-23-15-13-21-33(35)34-22-14-16-24-36(34)37/h7-24,37-39H,25-30H2,1-6H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t38-,39-/m0/s1.

What are the key properties of benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate?

benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate has a molecular weight of 821.97 g/mol, XLogP of 6.00, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(2S)-2-[[(2S)-2-[[benzyl-(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate is sourced from PubChem (CID 159552995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).