tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate

C38H37N5O5S — CID 169317095

IUPACtert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)OCC4c5ccccc5-c5ccccc54)n3)c2)ccn1
InChIInChI=1S/C38H37N5O5S/c1-38(2,3)48-35(45)21-43(4)33-19-25(16-17-39-33)24-10-9-11-26(18-24)32-23-49-36(41-32)42-34(44)20-40-37(46)47-22-31-29-14-7-5-12-27(29)28-13-6-8-15-30(28)31/h5-19,23,31H,20-22H2,1-4H3,(H,40,46)(H,41,42,44)
InChIKeyUEVJEBYCCVHBFO-UHFFFAOYSA-N
MW675.81 g/mol
LogP7.13
Rot. Bonds10

About tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate

tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate (PubChem CID 169317095) has the molecular formula C38H37N5O5S and a molecular weight of 675.81 g/mol. Its IUPAC name is tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate
PubChem CID169317095
Molecular FormulaC38H37N5O5S
Molecular Weight675.81 g/mol
Exact Mass675.25
IUPAC Nametert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)OCC4c5ccccc5-c5ccccc54)n3)c2)ccn1
InChIInChI=1S/C38H37N5O5S/c1-38(2,3)48-35(45)21-43(4)33-19-25(16-17-39-33)24-10-9-11-26(18-24)32-23-49-36(41-32)42-34(44)20-40-37(46)47-22-31-29-14-7-5-12-27(29)28-13-6-8-15-30(28)31/h5-19,23,31H,20-22H2,1-4H3,(H,40,46)(H,41,42,44)
InChIKeyUEVJEBYCCVHBFO-UHFFFAOYSA-N
XLogP7.13
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.81
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

[2-[[4-[3-[2-[acetyl(methyl)amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamic acid
CID 155026592
tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate
CID 59028995
methyl N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 47299409
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanoic acid
CID 172529353
tert-butyl N-[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]carbamate
CID 162743793
tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate
CID 156820164
tert-butyl N-[2-[[4-[3-[(2R)-2-methylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 154667971
N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide
CID 155036825
2-methylbut-3-en-2-yl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 91976784
methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate
CID 139577018
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
4-amino-N-[2-[[4-[3-[1-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 155792312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate (CID 169317095) is tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate is CN(CC(=O)OC(C)(C)C)c1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)OCC4c5ccccc5-c5ccccc54)n3)c2)ccn1.
What is the InChIKey of tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate?
The InChIKey is UEVJEBYCCVHBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O5S/c1-38(2,3)48-35(45)21-43(4)33-19-25(16-17-39-33)24-10-9-11-26(18-24)32-23-49-36(41-32)42-34(44)20-40-37(46)47-22-31-29-14-7-5-12-27(29)28-13-6-8-15-30(28)31/h5-19,23,31H,20-22H2,1-4H3,(H,40,46)(H,41,42,44).
What are the key properties of tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate?
tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate has a molecular weight of 675.81 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-methylamino]acetate is sourced from PubChem (CID 169317095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).