(6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H24ClN5O12S — CID 10747469

About (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10747469) has the molecular formula C29H24ClN5O12S and a molecular weight of 702.05 g/mol. Its IUPAC name is (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10747469
• Molecular Formula: C29H24ClN5O12S
• Molecular Weight: 702.05 g/mol
• Exact Mass: 701.08
• IUPAC Name: (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(=O)Oc1cccc2c(=O)n(CC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(Cl)CS[C@H]34)c3ccccc3)c(=O)oc12
• InChI: InChI=1S/C29H24ClN5O12S/c1-45-29(44)46-16-9-5-8-14-22(16)47-28(43)34(24(14)39)11-18(37)31-10-17(36)32-19(13-6-3-2-4-7-13)23(38)33-20-25(40)35-21(27(41)42)15(30)12-48-26(20)35/h2-9,19-20,26H,10-12H2,1H3,(H,31,37)(H,32,36)(H,33,38)(H,41,42)/t19-,20-,26-/m1/s1
• InChIKey: VDFFFASSQDPPBZ-XMERXJNXSA-N
• XLogP: 0.01
• TPSA: 232.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.05
LogP ≤ 5	0.01
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,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10747469) is (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=O)Oc1cccc2c(=O)n(CC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(Cl)CS[C@H]34)c3ccccc3)c(=O)oc12.

What is the InChIKey of (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VDFFFASSQDPPBZ-XMERXJNXSA-N. The full InChI is InChI=1S/C29H24ClN5O12S/c1-45-29(44)46-16-9-5-8-14-22(16)47-28(43)34(24(14)39)11-18(37)31-10-17(36)32-19(13-6-3-2-4-7-13)23(38)33-20-25(40)35-21(27(41)42)15(30)12-48-26(20)35/h2-9,19-20,26H,10-12H2,1H3,(H,31,37)(H,32,36)(H,33,38)(H,41,42)/t19-,20-,26-/m1/s1.

What are the key properties of (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 702.05 g/mol, XLogP of 0.01, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10747469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).