benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate

C46H54N4O8 — CID 67372181

About benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate

benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate (PubChem CID 67372181) has the molecular formula C46H54N4O8 and a molecular weight of 790.96 g/mol. Its IUPAC name is benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate
• PubChem CID: 67372181
• Molecular Formula: C46H54N4O8
• Molecular Weight: 790.96 g/mol
• Exact Mass: 790.39
• IUPAC Name: benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate
• SMILES: CC[C@H](CN(CCC(=O)CNC(=O)OCc1ccccc1)C(=O)C(CCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1
• InChI: InChI=1S/C46H54N4O8/c1-5-33(34-18-10-7-11-19-34)29-50(27-25-35(51)28-48-43(53)56-30-32-16-8-6-9-17-32)42(52)41(24-26-47-44(54)58-46(2,3)4)49-45(55)57-31-40-38-22-14-12-20-36(38)37-21-13-15-23-39(37)40/h6-23,33,40-41H,5,24-31H2,1-4H3,(H,47,54)(H,48,53)(H,49,55)/t33-,41?/m1/s1
• InChIKey: HTWDKAMBNHDKIO-OMPOXAJLSA-N
• XLogP: 7.72
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.96
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate?

The IUPAC name of benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate (CID 67372181) is benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate?

The canonical SMILES for benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate is CC[C@H](CN(CCC(=O)CNC(=O)OCc1ccccc1)C(=O)C(CCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1.

What is the InChIKey of benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate?

The InChIKey is HTWDKAMBNHDKIO-OMPOXAJLSA-N. The full InChI is InChI=1S/C46H54N4O8/c1-5-33(34-18-10-7-11-19-34)29-50(27-25-35(51)28-48-43(53)56-30-32-16-8-6-9-17-32)42(52)41(24-26-47-44(54)58-46(2,3)4)49-45(55)57-31-40-38-22-14-12-20-36(38)37-21-13-15-23-39(37)40/h6-23,33,40-41H,5,24-31H2,1-4H3,(H,47,54)(H,48,53)(H,49,55)/t33-,41?/m1/s1.

What are the key properties of benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate?

benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate has a molecular weight of 790.96 g/mol, XLogP of 7.72, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate is sourced from PubChem (CID 67372181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).