cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid

C18H18N2O5S — CID 120675530

IUPACcis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C18H18N2O5S/c21-16(19-13-8-7-12(9-13)18(22)23)10-20-14-5-1-3-11-4-2-6-15(17(11)14)26(20,24)25/h1-6,12-13H,7-10H2,(H,19,21)(H,22,23)/t12-,13+/m0/s1
InChIKeyMCYIKJWXIKETDQ-QWHCGFSZSA-N
MW374.42 g/mol
LogP1.72
Rot. Bonds4

About cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120675530) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120675530
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namecis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C18H18N2O5S/c21-16(19-13-8-7-12(9-13)18(22)23)10-20-14-5-1-3-11-4-2-6-15(17(11)14)26(20,24)25/h1-6,12-13H,7-10H2,(H,19,21)(H,22,23)/t12-,13+/m0/s1
InChIKeyMCYIKJWXIKETDQ-QWHCGFSZSA-N
XLogP1.72
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6484066
CID 6484066
CID 46226201
CID 46226201
CID 46226220
CID 46226220
CID 54422826
CID 54422826
CID 141610282
CID 141610282
CID 119258279
CID 119258279
CID 121955519
CID 121955519
CID 2457350
CID 2457350
CID 2630148
CID 2630148
CID 2964536
CID 2964536
CID 20098276
CID 20098276
CID 58369899
CID 58369899

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid (CID 120675530) is cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is MCYIKJWXIKETDQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-16(19-13-8-7-12(9-13)18(22)23)10-20-14-5-1-3-11-4-2-6-15(17(11)14)26(20,24)25/h1-6,12-13H,7-10H2,(H,19,21)(H,22,23)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).