(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H25N5O7S2 — CID 177375823

IUPAC(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C23H25N5O7S2/c1-23(2)17(21(31)32)28-19(30)16(20(28)36-23)26-18(29)15(12-6-4-3-5-7-12)27-22(33)25-13-8-10-14(11-9-13)37(24,34)35/h3-11,15-17,20H,1-2H3,(H,26,29)(H,31,32)(H2,24,34,35)(H2,25,27,33)/t15-,16-,17+,20-/m1/s1
InChIKeyBCHUTGPRIRJQFG-PDOICOKGSA-N
MW547.62 g/mol
LogP0.83
Rot. Bonds7

About (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 177375823) has the molecular formula C23H25N5O7S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID177375823
Molecular FormulaC23H25N5O7S2
Molecular Weight547.62 g/mol
Exact Mass547.12
IUPAC Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C23H25N5O7S2/c1-23(2)17(21(31)32)28-19(30)16(20(28)36-23)26-18(29)15(12-6-4-3-5-7-12)27-22(33)25-13-8-10-14(11-9-13)37(24,34)35/h3-11,15-17,20H,1-2H3,(H,26,29)(H,31,32)(H2,24,34,35)(H2,25,27,33)/t15-,16-,17+,20-/m1/s1
InChIKeyBCHUTGPRIRJQFG-PDOICOKGSA-N
XLogP0.83
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-aminobenzenesulfonamide;(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67925991
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10054550
CID 171042989
CID 171042989
(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 177375841
(5S)-3,3-dimethyl-6-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 129010260
(2S,5R,6R)-6-[[2-[[(2S)-2-[benzenesulfonyl(methyl)amino]propanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54189400
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10647783
(2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22797733
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 177375823) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BCHUTGPRIRJQFG-PDOICOKGSA-N. The full InChI is InChI=1S/C23H25N5O7S2/c1-23(2)17(21(31)32)28-19(30)16(20(28)36-23)26-18(29)15(12-6-4-3-5-7-12)27-22(33)25-13-8-10-14(11-9-13)37(24,34)35/h3-11,15-17,20H,1-2H3,(H,26,29)(H,31,32)(H2,24,34,35)(H2,25,27,33)/t15-,16-,17+,20-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 547.62 g/mol, XLogP of 0.83, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 177375823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).