(6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H21N3O5S — CID 22828804

IUPAC(6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc2cc(NCC(=O)NC3C(=O)N4C(C(=O)O)=C(C)CS[C@@H]34)ccc2c1
InChIInChI=1S/C21H21N3O5S/c1-11-10-30-20-17(19(26)24(20)18(11)21(27)28)23-16(25)9-22-14-5-3-13-8-15(29-2)6-4-12(13)7-14/h3-8,17,20,22H,9-10H2,1-2H3,(H,23,25)(H,27,28)/t17?,20-/m0/s1
InChIKeyWWTDVGDEVCSCBF-OZBJMMHXSA-N
MW427.48 g/mol
LogP2.02
Rot. Bonds6

About (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22828804) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22828804
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name(6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc2cc(NCC(=O)NC3C(=O)N4C(C(=O)O)=C(C)CS[C@@H]34)ccc2c1
InChIInChI=1S/C21H21N3O5S/c1-11-10-30-20-17(19(26)24(20)18(11)21(27)28)23-16(25)9-22-14-5-3-13-8-15(29-2)6-4-12(13)7-14/h3-8,17,20,22H,9-10H2,1-2H3,(H,23,25)(H,27,28)/t17?,20-/m0/s1
InChIKeyWWTDVGDEVCSCBF-OZBJMMHXSA-N
XLogP2.02
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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

N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88725845
(6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828793
(6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70518411
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828874
(6S)-3-formyl-7-[[2-(4-hydroxyanilino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18598151
(6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828577
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6R,7R)-3-[2-(4-methoxyphenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154423273
(6R)-3-methyl-8-oxo-7-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70624485
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22828804) is (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc2cc(NCC(=O)NC3C(=O)N4C(C(=O)O)=C(C)CS[C@@H]34)ccc2c1.
What is the InChIKey of (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WWTDVGDEVCSCBF-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-11-10-30-20-17(19(26)24(20)18(11)21(27)28)23-16(25)9-22-14-5-3-13-8-15(29-2)6-4-12(13)7-14/h3-8,17,20,22H,9-10H2,1-2H3,(H,23,25)(H,27,28)/t17?,20-/m0/s1.
What are the key properties of (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22828804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).