9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate

C60H71F2N11O9 — CID 176814231

IUPAC9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NC(=O)CCCNC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)c2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C60H71F2N11O9/c1-2-52(75)65-30-31-67-59(80)72-58(63)66-29-14-24-51(56(78)69-34-45-48(61)32-40(74)33-49(45)62)71-57(79)55(38-16-5-3-6-17-38)73-35-39-18-13-23-50(46(39)36-73)70-54(77)26-15-28-64-53(76)25-7-4-12-27-68-60(81)82-37-47-43-21-10-8-19-41(43)42-20-9-11-22-44(42)47/h3,5-6,8-11,13,16-23,32-33,47,51,55,74H,2,4,7,12,14-15,24-31,34-37H2,1H3,(H,64,76)(H,65,75)(H,68,81)(H,69,78)(H,70,77)(H,71,79)(H4,63,66,67,72,80)/t51-,55+/m1/s1
InChIKeyDHDANDJGXRVXHM-NFMCNMIXSA-N
MW1128.29 g/mol
LogP6.38
Rot. Bonds28

About 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate

9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate (PubChem CID 176814231) has the molecular formula C60H71F2N11O9 and a molecular weight of 1128.29 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate
PubChem CID176814231
Molecular FormulaC60H71F2N11O9
Molecular Weight1128.29 g/mol
Exact Mass1127.54
IUPAC Name9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NC(=O)CCCNC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)c2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C60H71F2N11O9/c1-2-52(75)65-30-31-67-59(80)72-58(63)66-29-14-24-51(56(78)69-34-45-48(61)32-40(74)33-49(45)62)71-57(79)55(38-16-5-3-6-17-38)73-35-39-18-13-23-50(46(39)36-73)70-54(77)26-15-28-64-53(76)25-7-4-12-27-68-60(81)82-37-47-43-21-10-8-19-41(43)42-20-9-11-22-44(42)47/h3,5-6,8-11,13,16-23,32-33,47,51,55,74H,2,4,7,12,14-15,24-31,34-37H2,1H3,(H,64,76)(H,65,75)(H,68,81)(H,69,78)(H,70,77)(H,71,79)(H4,63,66,67,72,80)/t51-,55+/m1/s1
InChIKeyDHDANDJGXRVXHM-NFMCNMIXSA-N
XLogP6.38
TPSA286.81 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001128.29
LogP ≤ 56.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate (CID 176814231) is 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NC(=O)CCCNC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)c2C1)C(=O)NCc1c(F)cc(O)cc1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate?
The InChIKey is DHDANDJGXRVXHM-NFMCNMIXSA-N. The full InChI is InChI=1S/C60H71F2N11O9/c1-2-52(75)65-30-31-67-59(80)72-58(63)66-29-14-24-51(56(78)69-34-45-48(61)32-40(74)33-49(45)62)71-57(79)55(38-16-5-3-6-17-38)73-35-39-18-13-23-50(46(39)36-73)70-54(77)26-15-28-64-53(76)25-7-4-12-27-68-60(81)82-37-47-43-21-10-8-19-41(43)42-20-9-11-22-44(42)47/h3,5-6,8-11,13,16-23,32-33,47,51,55,74H,2,4,7,12,14-15,24-31,34-37H2,1H3,(H,64,76)(H,65,75)(H,68,81)(H,69,78)(H,70,77)(H,71,79)(H4,63,66,67,72,80)/t51-,55+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate?
9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1128.29 g/mol, XLogP of 6.38, 28 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[6-[[4-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]-4-oxobutyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 176814231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).