sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C35H35N6NaO14S — CID 88639812

About sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88639812) has the molecular formula C35H35N6NaO14S and a molecular weight of 818.75 g/mol. Its IUPAC name is sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88639812
• Molecular Formula: C35H35N6NaO14S
• Molecular Weight: 818.75 g/mol
• Exact Mass: 818.18
• IUPAC Name: sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)[O-])[C@](C)(COC(=O)c4ccc(OC(C)=O)c(OC(C)=O)c4)S[C@H]32)c2ccccc2)C(=O)C1=O.[Na+]
• InChI: InChI=1S/C35H36N6O14S.Na/c1-5-39-13-14-40(28(47)27(39)46)33(52)37-24(20-9-7-6-8-10-20)26(45)38-35(36-17-42)31(51)41-25(29(48)49)34(4,56-32(35)41)16-53-30(50)21-11-12-22(54-18(2)43)23(15-21)55-19(3)44;/h6-12,15,17,24-25,32H,5,13-14,16H2,1-4H3,(H,36,42)(H,37,52)(H,38,45)(H,48,49);/q;+1/p-1/t24-,25?,32+,34+,35-;/m1./s1
• InChIKey: UWNMREYQYXWSNT-SNFXGHHVSA-M
• XLogP: -4.81
• TPSA: 267.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.75
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88639812) is sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)[O-])[C@](C)(COC(=O)c4ccc(OC(C)=O)c(OC(C)=O)c4)S[C@H]32)c2ccccc2)C(=O)C1=O.[Na+].

What is the InChIKey of sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is UWNMREYQYXWSNT-SNFXGHHVSA-M. The full InChI is InChI=1S/C35H36N6O14S.Na/c1-5-39-13-14-40(28(47)27(39)46)33(52)37-24(20-9-7-6-8-10-20)26(45)38-35(36-17-42)31(51)41-25(29(48)49)34(4,56-32(35)41)16-53-30(50)21-11-12-22(54-18(2)43)23(15-21)55-19(3)44;/h6-12,15,17,24-25,32H,5,13-14,16H2,1-4H3,(H,36,42)(H,37,52)(H,38,45)(H,48,49);/q;+1/p-1/t24-,25?,32+,34+,35-;/m1./s1.

What are the key properties of sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 818.75 g/mol, XLogP of -4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,5S,6R)-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88639812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).