9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate

C121H98F102N10O14 — CID 10464295

IUPAC9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCCNC(=O)CCCC(=O)N(CCNC(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C121H98F102N10O14/c1-244-55-22-23-60(62(50-55)245-2)72(228-73(243)247-51-61-58-14-5-3-12-56(58)57-13-4-6-15-59(57)61)53-18-20-54(21-19-53)246-52-66(237)225-37-36-224-63(234)16-7-17-67(238)233(48-38-226-64(235)26-44-229(40-8-30-74(122,123)80(134,135)86(146,147)92(158,159)98(170,171)104(182,183)110(194,195)116(206,207)208)70(241)28-46-231(42-10-32-76(126,127)82(138,139)88(150,151)94(162,163)100(174,175)106(186,187)112(198,199)118(212,213)214)68(239)24-34-78(130,131)84(142,143)90(154,155)96(166,167)102(178,179)108(190,191)114(202,203)120(218,219)220)49-39-227-65(236)27-45-230(41-9-31-75(124,125)81(136,137)87(148,149)93(160,161)99(172,173)105(184,185)111(196,197)117(209,210)211)71(242)29-47-232(43-11-33-77(128,129)83(140,141)89(152,153)95(164,165)101(176,177)107(188,189)113(200,201)119(215,216)217)69(240)25-35-79(132,133)85(144,145)91(156,157)97(168,169)103(180,181)109(192,193)115(204,205)121(221,222)223/h3-6,12-15,18-23,50,61,72H,7-11,16-17,24-49,51-52H2,1-2H3,(H,224,234)(H,225,237)(H,226,235)(H,227,236)(H,228,243)
InChIKeyACLLAQIRLBGNHO-UHFFFAOYSA-N
MW3853.97 g/mol
LogP39.79
Rot. Bonds93

About 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate

9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 10464295) has the molecular formula C121H98F102N10O14 and a molecular weight of 3853.97 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID10464295
Molecular FormulaC121H98F102N10O14
Molecular Weight3853.97 g/mol
Exact Mass3852.56
IUPAC Name9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCCNC(=O)CCCC(=O)N(CCNC(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C121H98F102N10O14/c1-244-55-22-23-60(62(50-55)245-2)72(228-73(243)247-51-61-58-14-5-3-12-56(58)57-13-4-6-15-59(57)61)53-18-20-54(21-19-53)246-52-66(237)225-37-36-224-63(234)16-7-17-67(238)233(48-38-226-64(235)26-44-229(40-8-30-74(122,123)80(134,135)86(146,147)92(158,159)98(170,171)104(182,183)110(194,195)116(206,207)208)70(241)28-46-231(42-10-32-76(126,127)82(138,139)88(150,151)94(162,163)100(174,175)106(186,187)112(198,199)118(212,213)214)68(239)24-34-78(130,131)84(142,143)90(154,155)96(166,167)102(178,179)108(190,191)114(202,203)120(218,219)220)49-39-227-65(236)27-45-230(41-9-31-75(124,125)81(136,137)87(148,149)93(160,161)99(172,173)105(184,185)111(196,197)117(209,210)211)71(242)29-47-232(43-11-33-77(128,129)83(140,141)89(152,153)95(164,165)101(176,177)107(188,189)113(200,201)119(215,216)217)69(240)25-35-79(132,133)85(144,145)91(156,157)97(168,169)103(180,181)109(192,193)115(204,205)121(221,222)223/h3-6,12-15,18-23,50,61,72H,7-11,16-17,24-49,51-52H2,1-2H3,(H,224,234)(H,225,237)(H,226,235)(H,227,236)(H,228,243)
InChIKeyACLLAQIRLBGNHO-UHFFFAOYSA-N
XLogP39.79
TPSA283.97 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds93
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003853.97
LogP ≤ 539.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate (CID 10464295) is 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCCNC(=O)CCCC(=O)N(CCNC(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(OC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is ACLLAQIRLBGNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H98F102N10O14/c1-244-55-22-23-60(62(50-55)245-2)72(228-73(243)247-51-61-58-14-5-3-12-56(58)57-13-4-6-15-59(57)61)53-18-20-54(21-19-53)246-52-66(237)225-37-36-224-63(234)16-7-17-67(238)233(48-38-226-64(235)26-44-229(40-8-30-74(122,123)80(134,135)86(146,147)92(158,159)98(170,171)104(182,183)110(194,195)116(206,207)208)70(241)28-46-231(42-10-32-76(126,127)82(138,139)88(150,151)94(162,163)100(174,175)106(186,187)112(198,199)118(212,213)214)68(239)24-34-78(130,131)84(142,143)90(154,155)96(166,167)102(178,179)108(190,191)114(202,203)120(218,219)220)49-39-227-65(236)27-45-230(41-9-31-75(124,125)81(136,137)87(148,149)93(160,161)99(172,173)105(184,185)111(196,197)117(209,210)211)71(242)29-47-232(43-11-33-77(128,129)83(140,141)89(152,153)95(164,165)101(176,177)107(188,189)113(200,201)119(215,216)217)69(240)25-35-79(132,133)85(144,145)91(156,157)97(168,169)103(180,181)109(192,193)115(204,205)121(221,222)223/h3-6,12-15,18-23,50,61,72H,7-11,16-17,24-49,51-52H2,1-2H3,(H,224,234)(H,225,237)(H,226,235)(H,227,236)(H,228,243).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 3853.97 g/mol, XLogP of 39.79, 93 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 10464295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).