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

C34H37N5O12S — CID 122661724

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

(6R)-6-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 122661724) has the molecular formula C34H37N5O12S and a molecular weight of 739.76 g/mol. Its IUPAC name is (6R)-6-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]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-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 122661724
• Molecular Formula: C34H37N5O12S
• Molecular Weight: 739.76 g/mol
• Exact Mass: 739.22
• IUPAC Name: (6R)-6-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]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(CC(=O)NC(CC(C)C)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/C34H37N5O12S/c1-16(2)14-19(35-21(40)15-38-28(43)18-12-9-13-20(50-33(48)49-5)24(18)51-32(38)47)26(41)36-22(17-10-7-6-8-11-17)27(42)37-23-29(44)39-25(31(45)46)34(3,4)52-30(23)39/h6-13,16,19,22-23,25,30H,14-15H2,1-5H3,(H,35,40)(H,36,41)(H,37,42)(H,45,46)/t19?,22-,23-,25?,30?/m1/s1
• InChIKey: TYSKCXYJTHGHLU-INPKBCNKSA-N
• XLogP: 1.12
• TPSA: 232.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.76
LogP ≤ 5	1.12
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-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]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-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 122661724) is (6R)-6-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]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-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]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-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]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(CC(=O)NC(CC(C)C)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-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is TYSKCXYJTHGHLU-INPKBCNKSA-N. The full InChI is InChI=1S/C34H37N5O12S/c1-16(2)14-19(35-21(40)15-38-28(43)18-12-9-13-20(50-33(48)49-5)24(18)51-32(38)47)26(41)36-22(17-10-7-6-8-11-17)27(42)37-23-29(44)39-25(31(45)46)34(3,4)52-30(23)39/h6-13,16,19,22-23,25,30H,14-15H2,1-5H3,(H,35,40)(H,36,41)(H,37,42)(H,45,46)/t19?,22-,23-,25?,30?/m1/s1.

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

(6R)-6-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]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 739.76 g/mol, XLogP of 1.12, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-4-methylpentanoyl]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 122661724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).