3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid

C28H28N6O9S — CID 87867880

IUPAC3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid
SMILESCOc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(C(CC(=O)O)Sc3nn[nH]n3)CO[C@@H]21
InChIInChI=1S/C28H28N6O9S/c1-15-7-6-8-16(11-15)13-42-24(38)22-18(20(12-21(35)36)44-27-30-32-33-31-27)14-43-26-28(41-3,25(39)34(22)26)29-23(37)17-9-4-5-10-19(17)40-2/h4-11,20,26H,12-14H2,1-3H3,(H,29,37)(H,35,36)(H,30,31,32,33)/t20?,26-,28+/m1/s1
InChIKeyOTRZATLADIAIBJ-DXIPVMJCSA-N
MW624.63 g/mol
LogP1.42
Rot. Bonds12

About 3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid

3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid (PubChem CID 87867880) has the molecular formula C28H28N6O9S and a molecular weight of 624.63 g/mol. Its IUPAC name is 3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid
PubChem CID87867880
Molecular FormulaC28H28N6O9S
Molecular Weight624.63 g/mol
Exact Mass624.16
IUPAC Name3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid
SMILESCOc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(C(CC(=O)O)Sc3nn[nH]n3)CO[C@@H]21
InChIInChI=1S/C28H28N6O9S/c1-15-7-6-8-16(11-15)13-42-24(38)22-18(20(12-21(35)36)44-27-30-32-33-31-27)14-43-26-28(41-3,25(39)34(22)26)29-23(37)17-9-4-5-10-19(17)40-2/h4-11,20,26H,12-14H2,1-3H3,(H,29,37)(H,35,36)(H,30,31,32,33)/t20?,26-,28+/m1/s1
InChIKeyOTRZATLADIAIBJ-DXIPVMJCSA-N
XLogP1.42
TPSA195.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid?
The IUPAC name of 3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid (CID 87867880) is 3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid is COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(C(CC(=O)O)Sc3nn[nH]n3)CO[C@@H]21.
What is the InChIKey of 3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid?
The InChIKey is OTRZATLADIAIBJ-DXIPVMJCSA-N. The full InChI is InChI=1S/C28H28N6O9S/c1-15-7-6-8-16(11-15)13-42-24(38)22-18(20(12-21(35)36)44-27-30-32-33-31-27)14-43-26-28(41-3,25(39)34(22)26)29-23(37)17-9-4-5-10-19(17)40-2/h4-11,20,26H,12-14H2,1-3H3,(H,29,37)(H,35,36)(H,30,31,32,33)/t20?,26-,28+/m1/s1.
What are the key properties of 3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid?
3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid has a molecular weight of 624.63 g/mol, XLogP of 1.42, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,7R)-7-methoxy-7-[(2-methoxybenzoyl)amino]-2-[(3-methylphenyl)methoxycarbonyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-3-yl]-3-(2H-tetrazol-5-ylsulfanyl)propanoic acid is sourced from PubChem (CID 87867880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).