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

C31H34N10O13S2 — CID 70508690

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

(6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70508690) has the molecular formula C31H34N10O13S2 and a molecular weight of 818.80 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70508690
• Molecular Formula: C31H34N10O13S2
• Molecular Weight: 818.80 g/mol
• Exact Mass: 818.17
• IUPAC Name: (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-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(CSc4n[nH]c(=O)c(=O)n4C)CS[C@H]23)c2ccc(NC(=O)OC[C@@H](N)C(=O)O)cc2)C(=O)C1=O
• InChI: InChI=1S/C31H34N10O13S2/c1-3-39-8-9-40(25(47)24(39)46)29(52)35-17(13-4-6-15(7-5-13)33-31(53)54-10-16(32)27(48)49)20(42)34-18-22(44)41-19(28(50)51)14(11-55-26(18)41)12-56-30-37-36-21(43)23(45)38(30)2/h4-7,16-18,26H,3,8-12,32H2,1-2H3,(H,33,53)(H,34,42)(H,35,52)(H,36,43)(H,48,49)(H,50,51)/t16-,17-,18-,26-/m1/s1
• InChIKey: UUQMXTWJKANLOE-FZFIKXMHSA-N
• XLogP: -2.60
• TPSA: 325.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.80
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70508690) is (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-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(CSc4n[nH]c(=O)c(=O)n4C)CS[C@H]23)c2ccc(NC(=O)OC[C@@H](N)C(=O)O)cc2)C(=O)C1=O.

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

The InChIKey is UUQMXTWJKANLOE-FZFIKXMHSA-N. The full InChI is InChI=1S/C31H34N10O13S2/c1-3-39-8-9-40(25(47)24(39)46)29(52)35-17(13-4-6-15(7-5-13)33-31(53)54-10-16(32)27(48)49)20(42)34-18-22(44)41-19(28(50)51)14(11-55-26(18)41)12-56-30-37-36-21(43)23(45)38(30)2/h4-7,16-18,26H,3,8-12,32H2,1-2H3,(H,33,53)(H,34,42)(H,35,52)(H,36,43)(H,48,49)(H,50,51)/t16-,17-,18-,26-/m1/s1.

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

(6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 818.80 g/mol, XLogP of -2.60, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70508690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).