(2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid

C32H38N2O8 — CID 51031698

About (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid

(2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid (PubChem CID 51031698) has the molecular formula C32H38N2O8 and a molecular weight of 578.66 g/mol. Its IUPAC name is (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid.

Molecular Properties

• Compound Name: (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid
• PubChem CID: 51031698
• Molecular Formula: C32H38N2O8
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.26
• IUPAC Name: (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H38N2O8/c1-31(2,3)41-28(37)26(18-12-11-17-25(27(35)36)33-30(39)42-32(4,5)6)34-29(38)40-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24-26H,17-19H2,1-6H3,(H,33,39)(H,34,38)(H,35,36)/t25-,26-/m0/s1
• InChIKey: JPEVNSIOKZHNDD-UIOOFZCWSA-N
• XLogP: 5.00
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid?

The IUPAC name of (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid (CID 51031698) is (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid.

What is the SMILES notation for (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid?

The canonical SMILES for (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid is CC(C)(C)OC(=O)N[C@@H](CC#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid?

The InChIKey is JPEVNSIOKZHNDD-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H38N2O8/c1-31(2,3)41-28(37)26(18-12-11-17-25(27(35)36)33-30(39)42-32(4,5)6)34-29(38)40-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24-26H,17-19H2,1-6H3,(H,33,39)(H,34,38)(H,35,36)/t25-,26-/m0/s1.

What are the key properties of (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid?

(2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid has a molecular weight of 578.66 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid is sourced from PubChem (CID 51031698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).