tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate

C30H43FN2O5S — CID 12003004

IUPACtert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)/C(F)=C/[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C30H43FN2O5S/c1-19(2)25(32-27(35)38-28(3,4)5)23(31)16-21(15-20-11-9-8-10-12-20)26(34)33-24-17-22-13-14-30(24,29(22,6)7)18-39(33,36)37/h8-12,16,19,21-22,24-25H,13-15,17-18H2,1-7H3,(H,32,35)/b23-16-/t21-,22-,24-,25+,30-/m1/s1
InChIKeyZMEDBNAPQKXDGX-IEISTQTASA-N
MW562.75 g/mol
LogP5.61
Rot. Bonds7

About tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate

tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate (PubChem CID 12003004) has the molecular formula C30H43FN2O5S and a molecular weight of 562.75 g/mol. Its IUPAC name is tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate
PubChem CID12003004
Molecular FormulaC30H43FN2O5S
Molecular Weight562.75 g/mol
Exact Mass562.29
IUPAC Nametert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)/C(F)=C/[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C30H43FN2O5S/c1-19(2)25(32-27(35)38-28(3,4)5)23(31)16-21(15-20-11-9-8-10-12-20)26(34)33-24-17-22-13-14-30(24,29(22,6)7)18-39(33,36)37/h8-12,16,19,21-22,24-25H,13-15,17-18H2,1-7H3,(H,32,35)/b23-16-/t21-,22-,24-,25+,30-/m1/s1
InChIKeyZMEDBNAPQKXDGX-IEISTQTASA-N
XLogP5.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate (CID 12003004) is tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)/C(F)=C/[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate?
The InChIKey is ZMEDBNAPQKXDGX-IEISTQTASA-N. The full InChI is InChI=1S/C30H43FN2O5S/c1-19(2)25(32-27(35)38-28(3,4)5)23(31)16-21(15-20-11-9-8-10-12-20)26(34)33-24-17-22-13-14-30(24,29(22,6)7)18-39(33,36)37/h8-12,16,19,21-22,24-25H,13-15,17-18H2,1-7H3,(H,32,35)/b23-16-/t21-,22-,24-,25+,30-/m1/s1.
What are the key properties of tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate?
tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate has a molecular weight of 562.75 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate is sourced from PubChem (CID 12003004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).