(6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H32N6O6S3 — CID 70542070

IUPAC(6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4NC(=O)N(C)C(=O)CCCc4ccccc4)[C@H]3SC2)s1
InChIInChI=1S/C31H32N6O6S3/c1-18-34-35-31(46-18)45-17-21-16-44-28-25(27(40)37(28)26(21)29(41)42)33-23(38)15-20-12-6-7-13-22(20)32-30(43)36(2)24(39)14-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13,25,28H,8,11,14-17H2,1-2H3,(H,32,43)(H,33,38)(H,41,42)/t25?,28-/m1/s1
InChIKeyBUOOXGPPEQSFJL-MPSNESSQSA-N
MW680.83 g/mol
LogP3.93
Rot. Bonds12

About (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70542070) has the molecular formula C31H32N6O6S3 and a molecular weight of 680.83 g/mol. Its IUPAC name is (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70542070
Molecular FormulaC31H32N6O6S3
Molecular Weight680.83 g/mol
Exact Mass680.15
IUPAC Name(6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4NC(=O)N(C)C(=O)CCCc4ccccc4)[C@H]3SC2)s1
InChIInChI=1S/C31H32N6O6S3/c1-18-34-35-31(46-18)45-17-21-16-44-28-25(27(40)37(28)26(21)29(41)42)33-23(38)15-20-12-6-7-13-22(20)32-30(43)36(2)24(39)14-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13,25,28H,8,11,14-17H2,1-2H3,(H,32,43)(H,33,38)(H,41,42)/t25?,28-/m1/s1
InChIKeyBUOOXGPPEQSFJL-MPSNESSQSA-N
XLogP3.93
TPSA161.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.83
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70543868
(6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70543330
sodium 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23699854
(6R,7R)-7-(butanoylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51391834
(6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812379
(6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10206428
(6S)-7-[(2-hydrazinylidene-2-phenylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88799809
(6R,7S)-7-[(2,6-difluorobenzoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51390739
(6R)-8-oxo-7-[[2-[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]phenyl]acetyl]amino]-3-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70635893
(7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794135
(6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51388586
(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677880

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70542070) is (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4NC(=O)N(C)C(=O)CCCc4ccccc4)[C@H]3SC2)s1.
What is the InChIKey of (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BUOOXGPPEQSFJL-MPSNESSQSA-N. The full InChI is InChI=1S/C31H32N6O6S3/c1-18-34-35-31(46-18)45-17-21-16-44-28-25(27(40)37(28)26(21)29(41)42)33-23(38)15-20-12-6-7-13-22(20)32-30(43)36(2)24(39)14-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13,25,28H,8,11,14-17H2,1-2H3,(H,32,43)(H,33,38)(H,41,42)/t25?,28-/m1/s1.
What are the key properties of (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 680.83 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-[2-[[methyl(4-phenylbutanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70542070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).