tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate

C37H50N2O5S — CID 10508294

IUPACtert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate
SMILESCC(C)(C)OC(=O)CCCCCCC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C37H50N2O5S/c1-35(2,3)44-32(40)22-16-8-6-7-15-21-30(38-33(27-17-11-9-12-18-27)28-19-13-10-14-20-28)34(41)39-31-25-29-23-24-37(31,36(29,4)5)26-45(39,42)43/h9-14,17-20,29-31H,6-8,15-16,21-26H2,1-5H3/t29-,30+,31-,37-/m1/s1
InChIKeyBUSVDDSACNOJQE-WDJNNHDTSA-N
MW634.88 g/mol
LogP7.33
Rot. Bonds12

About tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate

tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate (PubChem CID 10508294) has the molecular formula C37H50N2O5S and a molecular weight of 634.88 g/mol. Its IUPAC name is tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate.

Molecular Properties

Compound Nametert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate
PubChem CID10508294
Molecular FormulaC37H50N2O5S
Molecular Weight634.88 g/mol
Exact Mass634.34
IUPAC Nametert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate
SMILESCC(C)(C)OC(=O)CCCCCCC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C37H50N2O5S/c1-35(2,3)44-32(40)22-16-8-6-7-15-21-30(38-33(27-17-11-9-12-18-27)28-19-13-10-14-20-28)34(41)39-31-25-29-23-24-37(31,36(29,4)5)26-45(39,42)43/h9-14,17-20,29-31H,6-8,15-16,21-26H2,1-5H3/t29-,30+,31-,37-/m1/s1
InChIKeyBUSVDDSACNOJQE-WDJNNHDTSA-N
XLogP7.33
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.88
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate with MolForge

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Related Compounds

2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
CID 56845269
tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate
CID 14430229
(2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone
CID 134918238
(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
(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
(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
(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
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
2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 15319294
(2S)-1-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enyloctan-1-one
CID 89190407
(2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 11583849
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one
CID 134870502

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate?
The IUPAC name of tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate (CID 10508294) is tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate.
What is the SMILES notation for tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate?
The canonical SMILES for tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate is CC(C)(C)OC(=O)CCCCCCC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate?
The InChIKey is BUSVDDSACNOJQE-WDJNNHDTSA-N. The full InChI is InChI=1S/C37H50N2O5S/c1-35(2,3)44-32(40)22-16-8-6-7-15-21-30(38-33(27-17-11-9-12-18-27)28-19-13-10-14-20-28)34(41)39-31-25-29-23-24-37(31,36(29,4)5)26-45(39,42)43/h9-14,17-20,29-31H,6-8,15-16,21-26H2,1-5H3/t29-,30+,31-,37-/m1/s1.
What are the key properties of tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate?
tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate has a molecular weight of 634.88 g/mol, XLogP of 7.33, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9S)-9-(benzhydrylideneamino)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxodecanoate is sourced from PubChem (CID 10508294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).