(2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C30H32N6O10S — CID 88653171

About (2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88653171) has the molecular formula C30H32N6O10S and a molecular weight of 668.69 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-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-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88653171
• Molecular Formula: C30H32N6O10S
• Molecular Weight: 668.69 g/mol
• Exact Mass: 668.19
• IUPAC Name: (2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@H]2N(C(=O)[C@@]2(NC=O)NC(=O)C(NC(=O)N2CCN(CCc3ccc(O)c(O)c3)C(=O)C2=O)c2ccccc2)[C@H]1C(=O)O
• InChI: InChI=1S/C30H32N6O10S/c1-29(2)21(25(43)44)36-26(45)30(31-15-37,27(36)47-29)33-22(40)20(17-6-4-3-5-7-17)32-28(46)35-13-12-34(23(41)24(35)42)11-10-16-8-9-18(38)19(39)14-16/h3-9,14-15,20-21,27,38-39H,10-13H2,1-2H3,(H,31,37)(H,32,46)(H,33,40)(H,43,44)/t20?,21-,27+,30+/m0/s1
• InChIKey: LJMCCTYDLRNHKS-RNTDDTFHSA-N
• XLogP: -0.53
• TPSA: 225.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-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-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88653171) is (2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-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-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-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-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)[C@@]2(NC=O)NC(=O)C(NC(=O)N2CCN(CCc3ccc(O)c(O)c3)C(=O)C2=O)c2ccccc2)[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is LJMCCTYDLRNHKS-RNTDDTFHSA-N. The full InChI is InChI=1S/C30H32N6O10S/c1-29(2)21(25(43)44)36-26(45)30(31-15-37,27(36)47-29)33-22(40)20(17-6-4-3-5-7-17)32-28(46)35-13-12-34(23(41)24(35)42)11-10-16-8-9-18(38)19(39)14-16/h3-9,14-15,20-21,27,38-39H,10-13H2,1-2H3,(H,31,37)(H,32,46)(H,33,40)(H,43,44)/t20?,21-,27+,30+/m0/s1.

What are the key properties of (2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 668.69 g/mol, XLogP of -0.53, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88653171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).