(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

C27H27N9O6S2 — CID 22812399

IUPAC(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
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)NC(=O)NCc3ccccc3)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C27H27N9O6S2/c1-35-27(32-33-34-35)44-14-17-13-43-23-19(22(38)36(23)20(17)24(39)40)29-21(37)18(16-10-6-3-7-11-16)30-26(42)31-25(41)28-12-15-8-4-2-5-9-15/h2-11,18-19,23H,12-14H2,1H3,(H,29,37)(H,39,40)(H3,28,30,31,41,42)/t18?,19?,23-/m0/s1
InChIKeyKHSRGYPHJVZNDB-XWEVFREBSA-N
MW637.70 g/mol
LogP0.99
Rot. Bonds10

About (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

(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 (PubChem CID 22812399) has the molecular formula C27H27N9O6S2 and a molecular weight of 637.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22812399
Molecular FormulaC27H27N9O6S2
Molecular Weight637.70 g/mol
Exact Mass637.15
IUPAC Name(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
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)NC(=O)NCc3ccccc3)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C27H27N9O6S2/c1-35-27(32-33-34-35)44-14-17-13-43-23-19(22(38)36(23)20(17)24(39)40)29-21(37)18(16-10-6-3-7-11-16)30-26(42)31-25(41)28-12-15-8-4-2-5-9-15/h2-11,18-19,23H,12-14H2,1H3,(H,29,37)(H,39,40)(H3,28,30,31,41,42)/t18?,19?,23-/m0/s1
InChIKeyKHSRGYPHJVZNDB-XWEVFREBSA-N
XLogP0.99
TPSA200.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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
(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
(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
(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
(6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-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 70548524
(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
(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
sodium;(6R,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;acetate
CID 175430907
(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-(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)NC(=O)NCc3ccccc3)c3ccccc3)[C@@H]2SC1.
What is the InChIKey of (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?
The InChIKey is KHSRGYPHJVZNDB-XWEVFREBSA-N. The full InChI is InChI=1S/C27H27N9O6S2/c1-35-27(32-33-34-35)44-14-17-13-43-23-19(22(38)36(23)20(17)24(39)40)29-21(37)18(16-10-6-3-7-11-16)30-26(42)31-25(41)28-12-15-8-4-2-5-9-15/h2-11,18-19,23H,12-14H2,1H3,(H,29,37)(H,39,40)(H3,28,30,31,41,42)/t18?,19?,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 637.70 g/mol, XLogP of 0.99, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22812399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).