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

C46H54N10O14S2 — CID 169445713

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

(2R)-2-[(S)-carboxy-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-3-[(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 169445713) has the molecular formula C46H54N10O14S2 and a molecular weight of 1035.13 g/mol. Its IUPAC name is (2R)-2-[(S)-carboxy-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-3-[(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[(S)-carboxy-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-3-[(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 169445713
• Molecular Formula: C46H54N10O14S2
• Molecular Weight: 1035.13 g/mol
• Exact Mass: 1034.33
• IUPAC Name: (2R)-2-[(S)-carboxy-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-3-[(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• SMILES: CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)[C@H]2SC(C)(C)C(C(=O)O)N2C(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](NC(=O)N4CCN(CC)C(=O)C4=O)c4ccccc4)[C@H]3SC2(C)C)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C46H54N10O14S2/c1-7-51-19-21-53(37(63)35(51)61)43(69)49-25(23-15-11-9-12-16-23)31(57)47-27-33(59)55-29(45(3,4)71-39(27)55)34(60)56-30(42(67)68)46(5,6)72-40(56)28(41(65)66)48-32(58)26(24-17-13-10-14-18-24)50-44(70)54-22-20-52(8-2)36(62)38(54)64/h9-18,25-30,39-40H,7-8,19-22H2,1-6H3,(H,47,57)(H,48,58)(H,49,69)(H,50,70)(H,65,66)(H,67,68)/t25-,26+,27-,28-,29+,30?,39-,40-/m1/s1
• InChIKey: DFZUVTZNBAMWRE-AXVYEURYSA-N
• XLogP: -0.48
• TPSA: 312.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.13
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(S)-carboxy-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-3-[(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 169445713) is (2R)-2-[(S)-carboxy-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-3-[(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for (2R)-2-[(S)-carboxy-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-3-[(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for (2R)-2-[(S)-carboxy-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-3-[(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)[C@H]2SC(C)(C)C(C(=O)O)N2C(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](NC(=O)N4CCN(CC)C(=O)C4=O)c4ccccc4)[C@H]3SC2(C)C)c2ccccc2)C(=O)C1=O.

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

The InChIKey is DFZUVTZNBAMWRE-AXVYEURYSA-N. The full InChI is InChI=1S/C46H54N10O14S2/c1-7-51-19-21-53(37(63)35(51)61)43(69)49-25(23-15-11-9-12-16-23)31(57)47-27-33(59)55-29(45(3,4)71-39(27)55)34(60)56-30(42(67)68)46(5,6)72-40(56)28(41(65)66)48-32(58)26(24-17-13-10-14-18-24)50-44(70)54-22-20-52(8-2)36(62)38(54)64/h9-18,25-30,39-40H,7-8,19-22H2,1-6H3,(H,47,57)(H,48,58)(H,49,69)(H,50,70)(H,65,66)(H,67,68)/t25-,26+,27-,28-,29+,30?,39-,40-/m1/s1.

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

(2R)-2-[(S)-carboxy-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-3-[(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 1035.13 g/mol, XLogP of -0.48, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(S)-carboxy-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-3-[(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 169445713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).