(1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one

C25H31N3O4S — CID 11408780

IUPAC(1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESC=C1NC(=O)[C@@H]2C[C@@H](C(=O)N3[C@H]4C[C@@H]5CC[C@@]4(CS3(=O)=O)C5(C)C)[C@H]1N2Cc1ccccc1
InChIInChI=1S/C25H31N3O4S/c1-15-21-18(12-19(22(29)26-15)27(21)13-16-7-5-4-6-8-16)23(30)28-20-11-17-9-10-25(20,24(17,2)3)14-33(28,31)32/h4-8,17-21H,1,9-14H2,2-3H3,(H,26,29)/t17-,18+,19-,20-,21-,25-/m0/s1
InChIKeyBJIKTEYVWVEUNS-FWGIFVSCSA-N
MW469.61 g/mol
LogP2.26
Rot. Bonds3

About (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one

(1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 11408780) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID11408780
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESC=C1NC(=O)[C@@H]2C[C@@H](C(=O)N3[C@H]4C[C@@H]5CC[C@@]4(CS3(=O)=O)C5(C)C)[C@H]1N2Cc1ccccc1
InChIInChI=1S/C25H31N3O4S/c1-15-21-18(12-19(22(29)26-15)27(21)13-16-7-5-4-6-8-16)23(30)28-20-11-17-9-10-25(20,24(17,2)3)14-33(28,31)32/h4-8,17-21H,1,9-14H2,2-3H3,(H,26,29)/t17-,18+,19-,20-,21-,25-/m0/s1
InChIKeyBJIKTEYVWVEUNS-FWGIFVSCSA-N
XLogP2.26
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one (CID 11408780) is (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one is C=C1NC(=O)[C@@H]2C[C@@H](C(=O)N3[C@H]4C[C@@H]5CC[C@@]4(CS3(=O)=O)C5(C)C)[C@H]1N2Cc1ccccc1.
What is the InChIKey of (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is BJIKTEYVWVEUNS-FWGIFVSCSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-15-21-18(12-19(22(29)26-15)27(21)13-16-7-5-4-6-8-16)23(30)28-20-11-17-9-10-25(20,24(17,2)3)14-33(28,31)32/h4-8,17-21H,1,9-14H2,2-3H3,(H,26,29)/t17-,18+,19-,20-,21-,25-/m0/s1.
What are the key properties of (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one?
(1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 469.61 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 11408780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).