N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide

C13H20N4O3S — CID 11866092

IUPACN-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@H]1CCN2C(=O)[C@@H]3C[C@H](N)CN3C(=O)[C@H]12
InChIInChI=1S/C13H20N4O3S/c1-21-6-10(18)15-8-2-3-16-11(8)13(20)17-5-7(14)4-9(17)12(16)19/h7-9,11H,2-6,14H2,1H3,(H,15,18)/t7-,8-,9-,11-/m0/s1
InChIKeyRXBGIFSGQMVRRY-KBIXCLLPSA-N
MW312.40 g/mol
LogP-1.62
Rot. Bonds3

About N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide

N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide (PubChem CID 11866092) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide
PubChem CID11866092
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC NameN-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@H]1CCN2C(=O)[C@@H]3C[C@H](N)CN3C(=O)[C@H]12
InChIInChI=1S/C13H20N4O3S/c1-21-6-10(18)15-8-2-3-16-11(8)13(20)17-5-7(14)4-9(17)12(16)19/h7-9,11H,2-6,14H2,1H3,(H,15,18)/t7-,8-,9-,11-/m0/s1
InChIKeyRXBGIFSGQMVRRY-KBIXCLLPSA-N
XLogP-1.62
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide (CID 11866092) is N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide is CSCC(=O)N[C@H]1CCN2C(=O)[C@@H]3C[C@H](N)CN3C(=O)[C@H]12.
What is the InChIKey of N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide?
The InChIKey is RXBGIFSGQMVRRY-KBIXCLLPSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-21-6-10(18)15-8-2-3-16-11(8)13(20)17-5-7(14)4-9(17)12(16)19/h7-9,11H,2-6,14H2,1H3,(H,15,18)/t7-,8-,9-,11-/m0/s1.
What are the key properties of N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide?
N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide has a molecular weight of 312.40 g/mol, XLogP of -1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 11866092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).