tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate

C62H68N6O14 — CID 142834349

About tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate

tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 142834349) has the molecular formula C62H68N6O14 and a molecular weight of 1121.25 g/mol. Its IUPAC name is tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 142834349
• Molecular Formula: C62H68N6O14
• Molecular Weight: 1121.25 g/mol
• Exact Mass: 1120.48
• IUPAC Name: tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(C)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)N3CCOCC3)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C62H68N6O14/c1-35(2)53(67-54(71)47(25-26-51(69)80-60(3,4)5)66-59(76)78-34-43-40-17-11-9-15-38(40)39-16-10-12-18-41(39)43)56(73)65-48(33-52(70)81-61(6,7)8)55(72)63-36-21-23-45-49(31-36)79-50-32-37(64-58(75)68-27-29-77-30-28-68)22-24-46(50)62(45)44-20-14-13-19-42(44)57(74)82-62/h9-24,31-32,35,43,47-48,53H,25-30,33-34H2,1-8H3,(H,63,72)(H,64,75)(H,65,73)(H,66,76)(H,67,71)
• InChIKey: TWSFRFULGYKLPW-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 255.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.25
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 142834349) is tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate is CC(C)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)N3CCOCC3)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The InChIKey is TWSFRFULGYKLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68N6O14/c1-35(2)53(67-54(71)47(25-26-51(69)80-60(3,4)5)66-59(76)78-34-43-40-17-11-9-15-38(40)39-16-10-12-18-41(39)43)56(73)65-48(33-52(70)81-61(6,7)8)55(72)63-36-21-23-45-49(31-36)79-50-32-37(64-58(75)68-27-29-77-30-28-68)22-24-46(50)62(45)44-20-14-13-19-42(44)57(74)82-62/h9-24,31-32,35,43,47-48,53H,25-30,33-34H2,1-8H3,(H,63,72)(H,64,75)(H,65,73)(H,66,76)(H,67,71).

What are the key properties of tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate?

tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1121.25 g/mol, XLogP of 8.44, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 142834349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).