(6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C29H28N4O12S — CID 122661845

About (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 122661845) has the molecular formula C29H28N4O12S and a molecular weight of 656.63 g/mol. Its IUPAC name is (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 122661845
• Molecular Formula: C29H28N4O12S
• Molecular Weight: 656.63 g/mol
• Exact Mass: 656.14
• IUPAC Name: (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COC(=O)Oc1cccc2c(=O)n([C@@H](CO)C(=O)N[C@@H](C(=O)N[C@@H]3C(=O)N4C3SC(C)(C)C4C(=O)O)c3ccccc3)c(=O)oc12
• InChI: InChI=1S/C29H28N4O12S/c1-29(2)20(26(39)40)33-24(38)18(25(33)46-29)31-22(36)17(13-8-5-4-6-9-13)30-21(35)15(12-34)32-23(37)14-10-7-11-16(44-28(42)43-3)19(14)45-27(32)41/h4-11,15,17-18,20,25,34H,12H2,1-3H3,(H,30,35)(H,31,36)(H,39,40)/t15-,17+,18+,20?,25?/m0/s1
• InChIKey: YLBQREZDIVRMMH-ZUOYDECJSA-N
• XLogP: 0.12
• TPSA: 223.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.63
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 122661845) is (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)Oc1cccc2c(=O)n([C@@H](CO)C(=O)N[C@@H](C(=O)N[C@@H]3C(=O)N4C3SC(C)(C)C4C(=O)O)c3ccccc3)c(=O)oc12.

What is the InChIKey of (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is YLBQREZDIVRMMH-ZUOYDECJSA-N. The full InChI is InChI=1S/C29H28N4O12S/c1-29(2)20(26(39)40)33-24(38)18(25(33)46-29)31-22(36)17(13-8-5-4-6-9-13)30-21(35)15(12-34)32-23(37)14-10-7-11-16(44-28(42)43-3)19(14)45-27(32)41/h4-11,15,17-18,20,25,34H,12H2,1-3H3,(H,30,35)(H,31,36)(H,39,40)/t15-,17+,18+,20?,25?/m0/s1.

What are the key properties of (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 656.63 g/mol, XLogP of 0.12, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[[(2R)-2-[[(2S)-3-hydroxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 122661845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).