[4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate

C77H99F3N10O14 — CID 59081429

About [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate

[4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate (PubChem CID 59081429) has the molecular formula C77H99F3N10O14 and a molecular weight of 1445.69 g/mol. Its IUPAC name is [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate
• PubChem CID: 59081429
• Molecular Formula: C77H99F3N10O14
• Molecular Weight: 1445.69 g/mol
• Exact Mass: 1444.73
• IUPAC Name: [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate
• SMILES: CNC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(C)OC(N(CCOCCN)C(=O)OCc1ccc(NC(=O)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(F)(F)F
• InChI: InChI=1S/C77H99F3N10O14/c1-46(2)41-63(86-70(94)66(48(5)6)87-75(98)102-45-61-58-27-16-12-23-54(58)55-24-13-17-28-59(55)61)68(92)85-62(29-18-19-36-83-74(97)101-44-60-56-25-14-10-21-52(56)53-22-11-15-26-57(53)60)67(91)84-51-33-31-50(32-34-51)43-103-76(99)90(38-40-100-39-35-81)73(77(78,79)80)104-49(7)71(95)89-37-20-30-64(89)72(96)88(9)65(42-47(3)4)69(93)82-8/h10-17,21-28,31-34,46-49,60-66,73H,18-20,29-30,35-45,81H2,1-9H3,(H,82,93)(H,83,97)(H,84,91)(H,85,92)(H,86,94)(H,87,98)
• InChIKey: RXYSWZXBQOCZAT-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 307.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.69
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate?

The IUPAC name of [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate (CID 59081429) is [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate.

What is the SMILES notation for [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate?

The canonical SMILES for [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate is CNC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(C)OC(N(CCOCCN)C(=O)OCc1ccc(NC(=O)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(F)(F)F.

What is the InChIKey of [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate?

The InChIKey is RXYSWZXBQOCZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H99F3N10O14/c1-46(2)41-63(86-70(94)66(48(5)6)87-75(98)102-45-61-58-27-16-12-23-54(58)55-24-13-17-28-59(55)61)68(92)85-62(29-18-19-36-83-74(97)101-44-60-56-25-14-10-21-52(56)53-22-11-15-26-57(53)60)67(91)84-51-33-31-50(32-34-51)43-103-76(99)90(38-40-100-39-35-81)73(77(78,79)80)104-49(7)71(95)89-37-20-30-64(89)72(96)88(9)65(42-47(3)4)69(93)82-8/h10-17,21-28,31-34,46-49,60-66,73H,18-20,29-30,35-45,81H2,1-9H3,(H,82,93)(H,83,97)(H,84,91)(H,85,92)(H,86,94)(H,87,98).

What are the key properties of [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate?

[4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate has a molecular weight of 1445.69 g/mol, XLogP of 9.73, 35 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 59081429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).