(1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid

C19H16N2O5S — CID 10022896

IUPAC(1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C3[C@@H]4C=C[C@@H](O4)[C@@H]3S[C@H]12
InChIInChI=1S/C19H16N2O5S/c22-12(8-9-4-2-1-3-5-9)20-14-17(23)21-15(19(24)25)13-10-6-7-11(26-10)16(13)27-18(14)21/h1-7,10-11,14,16,18H,8H2,(H,20,22)(H,24,25)/t10-,11+,14+,16-,18+/m0/s1
InChIKeyKJJZKOITRHCTNW-ZAVSHWGNSA-N
MW384.41 g/mol
LogP0.67
Rot. Bonds4

About (1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid

(1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid (PubChem CID 10022896) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is (1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid
PubChem CID10022896
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name(1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C3[C@@H]4C=C[C@@H](O4)[C@@H]3S[C@H]12
InChIInChI=1S/C19H16N2O5S/c22-12(8-9-4-2-1-3-5-9)20-14-17(23)21-15(19(24)25)13-10-6-7-11(26-10)16(13)27-18(14)21/h1-7,10-11,14,16,18H,8H2,(H,20,22)(H,24,25)/t10-,11+,14+,16-,18+/m0/s1
InChIKeyKJJZKOITRHCTNW-ZAVSHWGNSA-N
XLogP0.67
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6S,8R,9R)-4,5-dimethyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 57230372
(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 54325284
(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
(5S,6S,8R,9R)-5-butyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid
CID 54184669
(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
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 54061246
(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625710
(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
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558
3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131879999

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid?
The IUPAC name of (1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid (CID 10022896) is (1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid.
What is the SMILES notation for (1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid?
The canonical SMILES for (1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C3[C@@H]4C=C[C@@H](O4)[C@@H]3S[C@H]12.
What is the InChIKey of (1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid?
The InChIKey is KJJZKOITRHCTNW-ZAVSHWGNSA-N. The full InChI is InChI=1S/C19H16N2O5S/c22-12(8-9-4-2-1-3-5-9)20-14-17(23)21-15(19(24)25)13-10-6-7-11(26-10)16(13)27-18(14)21/h1-7,10-11,14,16,18H,8H2,(H,20,22)(H,24,25)/t10-,11+,14+,16-,18+/m0/s1.
What are the key properties of (1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid?
(1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid has a molecular weight of 384.41 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid is sourced from PubChem (CID 10022896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).