(2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C43H43N5O18S — CID 10985866

About (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10985866) has the molecular formula C43H43N5O18S and a molecular weight of 949.90 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 10985866
• Molecular Formula: C43H43N5O18S
• Molecular Weight: 949.90 g/mol
• Exact Mass: 949.23
• IUPAC Name: (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)C(C)C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)c1OC(=O)OC
• InChI: InChI=1S/C43H43N5O18S/c1-21(32(49)44-27(22-13-8-7-9-14-22)33(50)45-28-36(53)48-31(38(54)55)43(2,3)67-37(28)48)46(34(51)24-16-11-18-26(64-41(58)61-5)30(24)66-42(59)62-6)19-12-20-47-35(52)23-15-10-17-25(63-40(57)60-4)29(23)65-39(47)56/h7-11,13-18,21,27-28,31,37H,12,19-20H2,1-6H3,(H,44,49)(H,45,50)(H,54,55)/t21?,27?,28-,31+,37-/m1/s1
• InChIKey: ZVPCXROYXCDYNB-JPBRONTFSA-N
• XLogP: 2.80
• TPSA: 294.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.90
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10985866) is (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-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 (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)C(C)C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)c1OC(=O)OC.

What is the InChIKey of (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is ZVPCXROYXCDYNB-JPBRONTFSA-N. The full InChI is InChI=1S/C43H43N5O18S/c1-21(32(49)44-27(22-13-8-7-9-14-22)33(50)45-28-36(53)48-31(38(54)55)43(2,3)67-37(28)48)46(34(51)24-16-11-18-26(64-41(58)61-5)30(24)66-42(59)62-6)19-12-20-47-35(52)23-15-10-17-25(63-40(57)60-4)29(23)65-39(47)56/h7-11,13-18,21,27-28,31,37H,12,19-20H2,1-6H3,(H,44,49)(H,45,50)(H,54,55)/t21?,27?,28-,31+,37-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 949.90 g/mol, XLogP of 2.80, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propyl]amino]propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10985866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).