(6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56634943) has the molecular formula C21H28N6O11S and a molecular weight of 572.55 g/mol. Its IUPAC name is (6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	56634943
Molecular Formula	C21H28N6O11S
Molecular Weight	572.55 g/mol
Exact Mass	572.15
IUPAC Name	(6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CCN1CCN(C(=O)N[C@@H](C(=O)NC(OC(C)=O)C2=C(C(=O)O)N3C(=O)[C@H](NO)[C@H]3SC2)[C@H](C)O)C(=O)C1=O
InChI	InChI=1S/C21H28N6O11S/c1-4-25-5-6-26(18(33)17(25)32)21(36)22-11(8(2)28)14(30)23-15(38-9(3)29)10-7-39-19-12(24-37)16(31)27(19)13(10)20(34)35/h8,11-12,15,19,24,28,37H,4-7H2,1-3H3,(H,22,36)(H,23,30)(H,34,35)/t8-,11+,12-,15?,19+/m0/s1
InChIKey	JFWZRPUQVSYDHM-FIPHHPHVSA-N
XLogP	-3.26
TPSA	235.22 Å²
H-Bond Donors	6
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56634943) is (6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)N[C@@H](C(=O)NC(OC(C)=O)C2=C(C(=O)O)N3C(=O)[C@H](NO)[C@H]3SC2)[C@H](C)O)C(=O)C1=O.

What is the InChIKey of (6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JFWZRPUQVSYDHM-FIPHHPHVSA-N. The full InChI is InChI=1S/C21H28N6O11S/c1-4-25-5-6-26(18(33)17(25)32)21(36)22-11(8(2)28)14(30)23-15(38-9(3)29)10-7-39-19-12(24-37)16(31)27(19)13(10)20(34)35/h8,11-12,15,19,24,28,37H,4-7H2,1-3H3,(H,22,36)(H,23,30)(H,34,35)/t8-,11+,12-,15?,19+/m0/s1.

What are the key properties of (6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 572.55 g/mol, XLogP of -3.26, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56634943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).