(6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H24N8O7S2 — CID 22789869

IUPAC(6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)NCC(=O)c3ccoc3)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C25H24N8O7S2/c1-32-25(29-30-31-32)42-12-15-11-41-22-18(21(36)33(22)19(15)23(37)38)27-20(35)17(13-5-3-2-4-6-13)28-24(39)26-9-16(34)14-7-8-40-10-14/h2-8,10,17-18,22H,9,11-12H2,1H3,(H,27,35)(H,37,38)(H2,26,28,39)/t17?,18?,22-/m0/s1
InChIKeyMFVAZBYEODSORS-IRZJEQJZSA-N
MW612.65 g/mol
LogP0.56
Rot. Bonds11

About (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22789869) has the molecular formula C25H24N8O7S2 and a molecular weight of 612.65 g/mol. Its IUPAC name is (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22789869
Molecular FormulaC25H24N8O7S2
Molecular Weight612.65 g/mol
Exact Mass612.12
IUPAC Name(6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)NCC(=O)c3ccoc3)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C25H24N8O7S2/c1-32-25(29-30-31-32)42-12-15-11-41-22-18(21(36)33(22)19(15)23(37)38)27-20(35)17(13-5-3-2-4-6-13)28-24(39)26-9-16(34)14-7-8-40-10-14/h2-8,10,17-18,22H,9,11-12H2,1H3,(H,27,35)(H,37,38)(H2,26,28,39)/t17?,18?,22-/m0/s1
InChIKeyMFVAZBYEODSORS-IRZJEQJZSA-N
XLogP0.56
TPSA201.65 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-7-[[2-(benzylcarbamoylcarbamoylamino)-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812399
(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-(phenylcarbamoylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812391
(6R,7R)-7-[[2-[[(1S,2R)-2-carboxycyclopropanecarbonyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90678593
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548481
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548572
(7S)-7-[[2-(methylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54017473
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 151442206
(6R)-7-[[2-[(2-hydroxybenzoyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70545073
(7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70622016
(6R)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88750937

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22789869) is (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)NCC(=O)c3ccoc3)c3ccccc3)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MFVAZBYEODSORS-IRZJEQJZSA-N. The full InChI is InChI=1S/C25H24N8O7S2/c1-32-25(29-30-31-32)42-12-15-11-41-22-18(21(36)33(22)19(15)23(37)38)27-20(35)17(13-5-3-2-4-6-13)28-24(39)26-9-16(34)14-7-8-40-10-14/h2-8,10,17-18,22H,9,11-12H2,1H3,(H,27,35)(H,37,38)(H2,26,28,39)/t17?,18?,22-/m0/s1.
What are the key properties of (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 612.65 g/mol, XLogP of 0.56, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22789869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).