(6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N4O5S — CID 22828903

IUPAC(6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1=C(C(=O)O)N2C(=O)C(NC(=O)CNc3c[nH]c4ccccc34)[C@@H]2SC1
InChIInChI=1S/C18H18N4O5S/c1-27-12-8-28-17-14(16(24)22(17)15(12)18(25)26)21-13(23)7-20-11-6-19-10-5-3-2-4-9(10)11/h2-6,14,17,19-20H,7-8H2,1H3,(H,21,23)(H,25,26)/t14?,17-/m0/s1
InChIKeyDEHAYFVCRBWEGS-JRZJBTRGSA-N
MW402.43 g/mol
LogP0.92
Rot. Bonds6

About (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22828903) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22828903
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name(6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1=C(C(=O)O)N2C(=O)C(NC(=O)CNc3c[nH]c4ccccc34)[C@@H]2SC1
InChIInChI=1S/C18H18N4O5S/c1-27-12-8-28-17-14(16(24)22(17)15(12)18(25)26)21-13(23)7-20-11-6-19-10-5-3-2-4-9(10)11/h2-6,14,17,19-20H,7-8H2,1H3,(H,21,23)(H,25,26)/t14?,17-/m0/s1
InChIKeyDEHAYFVCRBWEGS-JRZJBTRGSA-N
XLogP0.92
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
(6R,7R)-7-[(2-chloroacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524975
(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54096352
(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621156
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14180350
(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
(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,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54138327
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88799972
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22828903) is (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1=C(C(=O)O)N2C(=O)C(NC(=O)CNc3c[nH]c4ccccc34)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DEHAYFVCRBWEGS-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-27-12-8-28-17-14(16(24)22(17)15(12)18(25)26)21-13(23)7-20-11-6-19-10-5-3-2-4-9(10)11/h2-6,14,17,19-20H,7-8H2,1H3,(H,21,23)(H,25,26)/t14?,17-/m0/s1.
What are the key properties of (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 402.43 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22828903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).