(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H32N10O11S2 — CID 56617125

About (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56617125) has the molecular formula C29H32N10O11S2 and a molecular weight of 760.77 g/mol. Its IUPAC name is (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 56617125
• Molecular Formula: C29H32N10O11S2
• Molecular Weight: 760.77 g/mol
• Exact Mass: 760.17
• IUPAC Name: (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cn[nH]n4)CS[C@@H]23)c2ccc(NC(=O)OC[C@@H](N)C(=O)O)cc2)C(=O)C1=O
• InChI: InChI=1S/C29H32N10O11S2/c1-2-37-7-8-38(24(43)23(37)42)28(48)34-18(13-3-5-15(6-4-13)32-29(49)50-10-16(30)26(44)45)21(40)33-19-22(41)39-20(27(46)47)14(12-52-25(19)39)11-51-17-9-31-36-35-17/h3-6,9,16,18-19,25H,2,7-8,10-12,30H2,1H3,(H,32,49)(H,33,40)(H,34,48)(H,44,45)(H,46,47)(H,31,35,36)/t16-,18-,19-,25+/m1/s1
• InChIKey: JTTMAKACYGALHG-HGBCMIPPSA-N
• XLogP: -1.26
• TPSA: 299.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.77
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	7
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 (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56617125) is (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cn[nH]n4)CS[C@@H]23)c2ccc(NC(=O)OC[C@@H](N)C(=O)O)cc2)C(=O)C1=O.

What is the InChIKey of (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JTTMAKACYGALHG-HGBCMIPPSA-N. The full InChI is InChI=1S/C29H32N10O11S2/c1-2-37-7-8-38(24(43)23(37)42)28(48)34-18(13-3-5-15(6-4-13)32-29(49)50-10-16(30)26(44)45)21(40)33-19-22(41)39-20(27(46)47)14(12-52-25(19)39)11-51-17-9-31-36-35-17/h3-6,9,16,18-19,25H,2,7-8,10-12,30H2,1H3,(H,32,49)(H,33,40)(H,34,48)(H,44,45)(H,46,47)(H,31,35,36)/t16-,18-,19-,25+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 760.77 g/mol, XLogP of -1.26, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56617125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).