(6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H29N7O6S4 — CID 88661985

About (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88661985) has the molecular formula C27H29N7O6S4 and a molecular weight of 675.84 g/mol. Its IUPAC name is (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88661985
• Molecular Formula: C27H29N7O6S4
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.11
• IUPAC Name: (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@]2(C)C(=S)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]32)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C27H29N7O6S4/c1-4-32-10-11-33(21(37)20(32)36)25(40)28-17(15-8-6-5-7-9-15)19(35)29-27(3)23(41)34-18(22(38)39)16(12-42-24(27)34)13-43-26-31-30-14(2)44-26/h5-9,17,24H,4,10-13H2,1-3H3,(H,28,40)(H,29,35)(H,38,39)/t17?,24-,27+/m0/s1
• InChIKey: QQRFMCWBEONPJR-KSKIQVGCSA-N
• XLogP: 2.01
• TPSA: 165.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88661985) is (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@]2(C)C(=S)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]32)c2ccccc2)C(=O)C1=O.

What is the InChIKey of (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QQRFMCWBEONPJR-KSKIQVGCSA-N. The full InChI is InChI=1S/C27H29N7O6S4/c1-4-32-10-11-33(21(37)20(32)36)25(40)28-17(15-8-6-5-7-9-15)19(35)29-27(3)23(41)34-18(22(38)39)16(12-42-24(27)34)13-43-26-31-30-14(2)44-26/h5-9,17,24H,4,10-13H2,1-3H3,(H,28,40)(H,29,35)(H,38,39)/t17?,24-,27+/m0/s1.

What are the key properties of (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 675.84 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88661985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).