methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate

C41H60N2O8 — CID 10963587

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate (PubChem CID 10963587) has the molecular formula C41H60N2O8 and a molecular weight of 708.94 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate
• PubChem CID: 10963587
• Molecular Formula: C41H60N2O8
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.43
• IUPAC Name: methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate
• SMILES: COC(=O)[C@H](CCCCCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H60N2O8/c1-40(2,3)50-38(46)43(39(47)51-41(4,5)6)35(36(44)48-7)27-17-15-13-11-9-8-10-12-14-16-22-28-42-37(45)49-29-34-32-25-20-18-23-30(32)31-24-19-21-26-33(31)34/h18-21,23-26,34-35H,8-17,22,27-29H2,1-7H3,(H,42,45)/t35-/m0/s1
• InChIKey: LQMDEMCKMQUKOD-DHUJRADRSA-N
• XLogP: 9.92
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate?

The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate (CID 10963587) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate.

What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate?

The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate is COC(=O)[C@H](CCCCCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate?

The InChIKey is LQMDEMCKMQUKOD-DHUJRADRSA-N. The full InChI is InChI=1S/C41H60N2O8/c1-40(2,3)50-38(46)43(39(47)51-41(4,5)6)35(36(44)48-7)27-17-15-13-11-9-8-10-12-14-16-22-28-42-37(45)49-29-34-32-25-20-18-23-30(32)31-24-19-21-26-33(31)34/h18-21,23-26,34-35H,8-17,22,27-29H2,1-7H3,(H,42,45)/t35-/m0/s1.

What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate?

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate has a molecular weight of 708.94 g/mol, XLogP of 9.92, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate is sourced from PubChem (CID 10963587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).