(6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H30N6O8S — CID 22800409

IUPAC(6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)N3CCCNC3=O)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C25H30N6O8S/c1-2-9-27-25(38)39-12-15-13-40-21-17(20(33)31(21)18(15)22(34)35)28-19(32)16(14-7-4-3-5-8-14)29-24(37)30-11-6-10-26-23(30)36/h3-5,7-8,16-17,21H,2,6,9-13H2,1H3,(H,26,36)(H,27,38)(H,28,32)(H,29,37)(H,34,35)/t16?,17?,21-/m0/s1
InChIKeyJIPDFDWGPSCGDO-BPZDKFOGSA-N
MW574.62 g/mol
LogP0.73
Rot. Bonds9

About (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22800409) has the molecular formula C25H30N6O8S and a molecular weight of 574.62 g/mol. Its IUPAC name is (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22800409
Molecular FormulaC25H30N6O8S
Molecular Weight574.62 g/mol
Exact Mass574.18
IUPAC Name(6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)N3CCCNC3=O)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C25H30N6O8S/c1-2-9-27-25(38)39-12-15-13-40-21-17(20(33)31(21)18(15)22(34)35)28-19(32)16(14-7-4-3-5-8-14)29-24(37)30-11-6-10-26-23(30)36/h3-5,7-8,16-17,21H,2,6,9-13H2,1H3,(H,26,36)(H,27,38)(H,28,32)(H,29,37)(H,34,35)/t16?,17?,21-/m0/s1
InChIKeyJIPDFDWGPSCGDO-BPZDKFOGSA-N
XLogP0.73
TPSA186.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.62
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S,7R)-3-methyl-8-oxo-7-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7034774
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22807169
(7S)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625232
(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13127374
(6R,7R)-3-(acetyloxymethyl)-7-[(2,2-diphenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10226856
(6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22803675
(6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56996574
(6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22798809
(6R,7R)-3-(hydroxymethyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70525889
(6S)-3-(acetyloxymethyl)-7-[[2-[[3-(cinnamylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57221570
(6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800396
benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56621796

Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22800409) is (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)N3CCCNC3=O)c3ccccc3)[C@@H]2SC1.
What is the InChIKey of (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JIPDFDWGPSCGDO-BPZDKFOGSA-N. The full InChI is InChI=1S/C25H30N6O8S/c1-2-9-27-25(38)39-12-15-13-40-21-17(20(33)31(21)18(15)22(34)35)28-19(32)16(14-7-4-3-5-8-14)29-24(37)30-11-6-10-26-23(30)36/h3-5,7-8,16-17,21H,2,6,9-13H2,1H3,(H,26,36)(H,27,38)(H,28,32)(H,29,37)(H,34,35)/t16?,17?,21-/m0/s1.
What are the key properties of (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 574.62 g/mol, XLogP of 0.73, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-oxo-7-[[2-[(2-oxo-1,3-diazinane-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(propylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22800409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).