(2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H18N2O4S — CID 70577357

IUPAC(2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@@H](C(O)c3cc4ccccc4[nH]3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C17H18N2O4S/c1-17(2)13(16(22)23)19-14(21)11(15(19)24-17)12(20)10-7-8-5-3-4-6-9(8)18-10/h3-7,11-13,15,18,20H,1-2H3,(H,22,23)/t11-,12?,13-,15+/m0/s1
InChIKeyXVWYLELUYNZBGA-QPIMWOCDSA-N
MW346.41 g/mol
LogP1.96
Rot. Bonds3

About (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70577357) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70577357
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@@H](C(O)c3cc4ccccc4[nH]3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C17H18N2O4S/c1-17(2)13(16(22)23)19-14(21)11(15(19)24-17)12(20)10-7-8-5-3-4-6-9(8)18-10/h3-7,11-13,15,18,20H,1-2H3,(H,22,23)/t11-,12?,13-,15+/m0/s1
InChIKeyXVWYLELUYNZBGA-QPIMWOCDSA-N
XLogP1.96
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70577357) is (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@@H](C(O)c3cc4ccccc4[nH]3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XVWYLELUYNZBGA-QPIMWOCDSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-17(2)13(16(22)23)19-14(21)11(15(19)24-17)12(20)10-7-8-5-3-4-6-9(8)18-10/h3-7,11-13,15,18,20H,1-2H3,(H,22,23)/t11-,12?,13-,15+/m0/s1.
What are the key properties of (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70577357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).