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

C24H27N5O9S — CID 70421594

IUPAC(6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CO)CS[C@@H]32)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C24H27N5O9S/c1-3-27-9-10-28(19(33)18(27)32)23(37)25-15(13-7-5-4-6-8-13)17(31)26-24(38-2)21(36)29-16(20(34)35)14(11-30)12-39-22(24)29/h4-8,15,22,30H,3,9-12H2,1-2H3,(H,25,37)(H,26,31)(H,34,35)/t15-,22-,24+/m1/s1
InChIKeyKTANIQPNOPZQJI-CHVDNLQBSA-N
MW561.57 g/mol
LogP-1.17
Rot. Bonds8

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

(6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70421594) has the molecular formula C24H27N5O9S and a molecular weight of 561.57 g/mol. Its IUPAC name is (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70421594
Molecular FormulaC24H27N5O9S
Molecular Weight561.57 g/mol
Exact Mass561.15
IUPAC Name(6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CO)CS[C@@H]32)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C24H27N5O9S/c1-3-27-9-10-28(19(33)18(27)32)23(37)25-15(13-7-5-4-6-8-13)17(31)26-24(38-2)21(36)29-16(20(34)35)14(11-30)12-39-22(24)29/h4-8,15,22,30H,3,9-12H2,1-2H3,(H,25,37)(H,26,31)(H,34,35)/t15-,22-,24+/m1/s1
InChIKeyKTANIQPNOPZQJI-CHVDNLQBSA-N
XLogP-1.17
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173424951
sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173407092
(6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88626108
(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
(6S,7S)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56639347
(6S)-3-(acetyloxymethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794662
benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70604700
7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21492676
(6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 177486628
(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793544
(6R,7R)-3-[[1-(dimethylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 177404459
(7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10484064

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70421594) is (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-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@]2(OC)C(=O)N3C(C(=O)O)=C(CO)CS[C@@H]32)c2ccccc2)C(=O)C1=O.
What is the InChIKey of (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KTANIQPNOPZQJI-CHVDNLQBSA-N. The full InChI is InChI=1S/C24H27N5O9S/c1-3-27-9-10-28(19(33)18(27)32)23(37)25-15(13-7-5-4-6-8-13)17(31)26-24(38-2)21(36)29-16(20(34)35)14(11-30)12-39-22(24)29/h4-8,15,22,30H,3,9-12H2,1-2H3,(H,25,37)(H,26,31)(H,34,35)/t15-,22-,24+/m1/s1.
What are the key properties of (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 561.57 g/mol, XLogP of -1.17, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70421594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).