(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

C26H30N4O7S2 — CID 54189400

IUPAC(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
SMILESC[C@@H](C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30N4O7S2/c1-15(29(4)39(36,37)17-13-9-6-10-14-17)21(31)27-18(16-11-7-5-8-12-16)22(32)28-19-23(33)30-20(25(34)35)26(2,3)38-24(19)30/h5-15,18-20,24H,1-4H3,(H,27,31)(H,28,32)(H,34,35)/t15-,18?,19+,20-,24+/m0/s1
InChIKeyPHKVYMHZOZCOCE-BJFKBVHWSA-N
MW574.68 g/mol
LogP1.18
Rot. Bonds9

About (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

(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 (PubChem CID 54189400) has the molecular formula C26H30N4O7S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54189400
Molecular FormulaC26H30N4O7S2
Molecular Weight574.68 g/mol
Exact Mass574.16
IUPAC Name(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
SMILESC[C@@H](C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30N4O7S2/c1-15(29(4)39(36,37)17-13-9-6-10-14-17)21(31)27-18(16-11-7-5-8-12-16)22(32)28-19-23(33)30-20(25(34)35)26(2,3)38-24(19)30/h5-15,18-20,24H,1-4H3,(H,27,31)(H,28,32)(H,34,35)/t15-,18?,19+,20-,24+/m0/s1
InChIKeyPHKVYMHZOZCOCE-BJFKBVHWSA-N
XLogP1.18
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(2S,5R,6R)-6-[[2-[(3-amino-3-imino-2-methylpropanoyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22789075
(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
CID 171042989
CID 171042989
(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
(2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 164679926
(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)-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
3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13243785
(2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24847914
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is PHKVYMHZOZCOCE-BJFKBVHWSA-N. The full InChI is InChI=1S/C26H30N4O7S2/c1-15(29(4)39(36,37)17-13-9-6-10-14-17)21(31)27-18(16-11-7-5-8-12-16)22(32)28-19-23(33)30-20(25(34)35)26(2,3)38-24(19)30/h5-15,18-20,24H,1-4H3,(H,27,31)(H,28,32)(H,34,35)/t15-,18?,19+,20-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 574.68 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54189400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).