(7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H26N4O9S — CID 70621421

IUPAC(7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc(COC(=O)NC(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)c2cccnc2)cc1
InChIInChI=1S/C26H26N4O9S/c1-14(31)38-12-17-13-40-24-20(23(33)30(24)21(17)25(34)35)28-22(32)19(16-4-3-9-27-10-16)29-26(36)39-11-15-5-7-18(37-2)8-6-15/h3-10,19-20,24H,11-13H2,1-2H3,(H,28,32)(H,29,36)(H,34,35)/t19?,20-,24?/m0/s1
InChIKeyVPMQGRWIBMRIRL-VIHQBZHPSA-N
MW570.58 g/mol
LogP1.36
Rot. Bonds10

About (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70621421) has the molecular formula C26H26N4O9S and a molecular weight of 570.58 g/mol. Its IUPAC name is (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70621421
Molecular FormulaC26H26N4O9S
Molecular Weight570.58 g/mol
Exact Mass570.14
IUPAC Name(7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc(COC(=O)NC(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)c2cccnc2)cc1
InChIInChI=1S/C26H26N4O9S/c1-14(31)38-12-17-13-40-24-20(23(33)30(24)21(17)25(34)35)28-22(32)19(16-4-3-9-27-10-16)29-26(36)39-11-15-5-7-18(37-2)8-6-15/h3-10,19-20,24H,11-13H2,1-2H3,(H,28,32)(H,29,36)(H,34,35)/t19?,20-,24?/m0/s1
InChIKeyVPMQGRWIBMRIRL-VIHQBZHPSA-N
XLogP1.36
TPSA173.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(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)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54083018
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812075
(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
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794664
(6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 155349422
(6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 40652072
(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790832
(6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54507429
3-(acetyloxymethyl)-7-[[2-[4-(chloromethyl)phenyl]-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154324523
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54417020

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70621421) is (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(COC(=O)NC(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)c2cccnc2)cc1.
What is the InChIKey of (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VPMQGRWIBMRIRL-VIHQBZHPSA-N. The full InChI is InChI=1S/C26H26N4O9S/c1-14(31)38-12-17-13-40-24-20(23(33)30(24)21(17)25(34)35)28-22(32)19(16-4-3-9-27-10-16)29-26(36)39-11-15-5-7-18(37-2)8-6-15/h3-10,19-20,24H,11-13H2,1-2H3,(H,28,32)(H,29,36)(H,34,35)/t19?,20-,24?/m0/s1.
What are the key properties of (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 570.58 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(acetyloxymethyl)-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-pyridin-3-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70621421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).