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

C37H46N6O5Si — CID 169013570

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)OCc1nccn1-c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C37H46N6O5Si/c1-37(2,3)49(4,5)48-24-33-39-21-22-43(33)26-18-16-25(17-19-26)41-34(44)32(15-10-20-40-35(38)45)42-36(46)47-23-31-29-13-8-6-11-27(29)28-12-7-9-14-30(28)31/h6-9,11-14,16-19,21-22,31-32H,10,15,20,23-24H2,1-5H3,(H,41,44)(H,42,46)(H3,38,40,45)/t32-/m0/s1
InChIKeyALXJDAGQAACNAA-YTTGMZPUSA-N
MW682.90 g/mol
LogP6.69
Rot. Bonds13

About 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

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 (PubChem CID 169013570) has the molecular formula C37H46N6O5Si and a molecular weight of 682.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
PubChem CID169013570
Molecular FormulaC37H46N6O5Si
Molecular Weight682.90 g/mol
Exact Mass682.33
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)OCc1nccn1-c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C37H46N6O5Si/c1-37(2,3)49(4,5)48-24-33-39-21-22-43(33)26-18-16-25(17-19-26)41-34(44)32(15-10-20-40-35(38)45)42-36(46)47-23-31-29-13-8-6-11-27(29)28-12-7-9-14-30(28)31/h6-9,11-14,16-19,21-22,31-32H,10,15,20,23-24H2,1-5H3,(H,41,44)(H,42,46)(H3,38,40,45)/t32-/m0/s1
InChIKeyALXJDAGQAACNAA-YTTGMZPUSA-N
XLogP6.69
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid
CID 174056567
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide
CID 169013535
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
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
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
9H-fluoren-9-ylmethyl N-[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 155321616
(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70792717
tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate
CID 59365052
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 122216774
[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si](C)(C)OCc1nccn1-c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is ALXJDAGQAACNAA-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H46N6O5Si/c1-37(2,3)49(4,5)48-24-33-39-21-22-43(33)26-18-16-25(17-19-26)41-34(44)32(15-10-20-40-35(38)45)42-36(46)47-23-31-29-13-8-6-11-27(29)28-12-7-9-14-30(28)31/h6-9,11-14,16-19,21-22,31-32H,10,15,20,23-24H2,1-5H3,(H,41,44)(H,42,46)(H3,38,40,45)/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 682.90 g/mol, XLogP of 6.69, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169013570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).