tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate

C36H49N3O6S — CID 11215940

IUPACtert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate
SMILESC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)[C@@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H49N3O6S/c1-24(25(2)31(40)38(21-26-14-10-8-11-15-26)22-27-16-12-9-13-17-27)30(37-33(42)45-34(3,4)5)32(41)39-29-20-28-18-19-36(29,35(28,6)7)23-46(39,43)44/h8-17,24-25,28-30H,18-23H2,1-7H3,(H,37,42)/t24-,25+,28-,29-,30-,36-/m0/s1
InChIKeyHRMDVWZUFUGLSF-UDPIYVPFSA-N
MW651.87 g/mol
LogP5.75
Rot. Bonds9

About tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate (PubChem CID 11215940) has the molecular formula C36H49N3O6S and a molecular weight of 651.87 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate
PubChem CID11215940
Molecular FormulaC36H49N3O6S
Molecular Weight651.87 g/mol
Exact Mass651.33
IUPAC Nametert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate
SMILESC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)[C@@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H49N3O6S/c1-24(25(2)31(40)38(21-26-14-10-8-11-15-26)22-27-16-12-9-13-17-27)30(37-33(42)45-34(3,4)5)32(41)39-29-20-28-18-19-36(29,35(28,6)7)23-46(39,43)44/h8-17,24-25,28-30H,18-23H2,1-7H3,(H,37,42)/t24-,25+,28-,29-,30-,36-/m0/s1
InChIKeyHRMDVWZUFUGLSF-UDPIYVPFSA-N
XLogP5.75
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate with MolForge

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Related Compounds

(2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide
CID 11455457
(2R)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one
CID 11144277
tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10816008
tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate
CID 101468319
tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11800338
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 10872540
(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 10893816
(2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione
CID 123820803
(2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one
CID 14430225
(2R)-2-[bis(methylsulfanyl)methylideneamino]-3,3-dideuterio-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl(1,2-13C2)propan-1-one
CID 15966940
(E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one
CID 11113921
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one
CID 11336847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate (CID 11215940) is tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate is C[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)[C@@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is HRMDVWZUFUGLSF-UDPIYVPFSA-N. The full InChI is InChI=1S/C36H49N3O6S/c1-24(25(2)31(40)38(21-26-14-10-8-11-15-26)22-27-16-12-9-13-17-27)30(37-33(42)45-34(3,4)5)32(41)39-29-20-28-18-19-36(29,35(28,6)7)23-46(39,43)44/h8-17,24-25,28-30H,18-23H2,1-7H3,(H,37,42)/t24-,25+,28-,29-,30-,36-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 651.87 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 11215940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).