9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C59H89N5O15Si — CID 162768318

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCC#Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H89N5O15Si/c1-44(2)54(64-58(68)78-43-52-50-18-11-9-16-48(50)49-17-10-12-19-51(49)52)56(66)63-53(20-13-23-61-57(60)67)55(65)62-47-22-21-46(42-79-80(7,8)59(3,4)5)45(41-47)15-14-24-70-27-28-72-31-32-74-35-36-76-39-40-77-38-37-75-34-33-73-30-29-71-26-25-69-6/h9-12,16-19,21-22,41,44,52-54H,13,20,23-40,42-43H2,1-8H3,(H,62,65)(H,63,66)(H,64,68)(H3,60,61,67)/t53-,54-/m0/s1
InChIKeyVTUBRHYTIYHZMF-PJYGOTMFSA-N
MW1136.47 g/mol
LogP6.77
Rot. Bonds40

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 162768318) has the molecular formula C59H89N5O15Si and a molecular weight of 1136.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID162768318
Molecular FormulaC59H89N5O15Si
Molecular Weight1136.47 g/mol
Exact Mass1135.61
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCC#Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H89N5O15Si/c1-44(2)54(64-58(68)78-43-52-50-18-11-9-16-48(50)49-17-10-12-19-51(49)52)56(66)63-53(20-13-23-61-57(60)67)55(65)62-47-22-21-46(42-79-80(7,8)59(3,4)5)45(41-47)15-14-24-70-27-28-72-31-32-74-35-36-76-39-40-77-38-37-75-34-33-73-30-29-71-26-25-69-6/h9-12,16-19,21-22,41,44,52-54H,13,20,23-40,42-43H2,1-8H3,(H,62,65)(H,63,66)(H,64,68)(H3,60,61,67)/t53-,54-/m0/s1
InChIKeyVTUBRHYTIYHZMF-PJYGOTMFSA-N
XLogP6.77
TPSA243.95 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.47
LogP ≤ 56.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate
CID 167525375
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 169013570
methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate
CID 162768319
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 176671628
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate
CID 169013557
2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid
CID 175415142
(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
prop-2-enyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 155783827
9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170591251
[[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid
CID 175361794

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 162768318) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOCCOCCOCCOCCOCCOCCOCCOCC#Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VTUBRHYTIYHZMF-PJYGOTMFSA-N. The full InChI is InChI=1S/C59H89N5O15Si/c1-44(2)54(64-58(68)78-43-52-50-18-11-9-16-48(50)49-17-10-12-19-51(49)52)56(66)63-53(20-13-23-61-57(60)67)55(65)62-47-22-21-46(42-79-80(7,8)59(3,4)5)45(41-47)15-14-24-70-27-28-72-31-32-74-35-36-76-39-40-77-38-37-75-34-33-73-30-29-71-26-25-69-6/h9-12,16-19,21-22,41,44,52-54H,13,20,23-40,42-43H2,1-8H3,(H,62,65)(H,63,66)(H,64,68)(H3,60,61,67)/t53-,54-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1136.47 g/mol, XLogP of 6.77, 40 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162768318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).