(2S,5R,6R)-6-[[2-[(6-ethyl-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C28H27N3O7S — CID 54270279

IUPAC(2S,5R,6R)-6-[[2-[(6-ethyl-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCc1ccc2occ(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C28H27N3O7S/c1-4-14-10-11-18-16(12-14)21(32)17(13-38-18)23(33)29-19(15-8-6-5-7-9-15)24(34)30-20-25(35)31-22(27(36)37)28(2,3)39-26(20)31/h5-13,19-20,22,26H,4H2,1-3H3,(H,29,33)(H,30,34)(H,36,37)/t19?,20-,22+,26-/m1/s1
InChIKeyRJPZXDSYCQDPLV-VYADFYCSSA-N
MW549.61 g/mol
LogP2.46
Rot. Bonds7

About (2S,5R,6R)-6-[[2-[(6-ethyl-4-oxochromene-3-carbonyl)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-[(6-ethyl-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54270279) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[(6-ethyl-4-oxochromene-3-carbonyl)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-[(6-ethyl-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54270279
Molecular FormulaC28H27N3O7S
Molecular Weight549.61 g/mol
Exact Mass549.16
IUPAC Name(2S,5R,6R)-6-[[2-[(6-ethyl-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCc1ccc2occ(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C28H27N3O7S/c1-4-14-10-11-18-16(12-14)21(32)17(13-38-18)23(33)29-19(15-8-6-5-7-9-15)24(34)30-20-25(35)31-22(27(36)37)28(2,3)39-26(20)31/h5-13,19-20,22,26H,4H2,1-3H3,(H,29,33)(H,30,34)(H,36,37)/t19?,20-,22+,26-/m1/s1
InChIKeyRJPZXDSYCQDPLV-VYADFYCSSA-N
XLogP2.46
TPSA146.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,5R,6R)-6-[[2-[(6-ethyl-4-oxochromene-3-carbonyl)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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Related Compounds

(2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54102663
(2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54549354
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
(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
3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12911902
(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
(2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 138319172
(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-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54023884
6-[[2-[(6-methoxy-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54072530
(2S,5R,6R)-6-[[2-[(1-hydroxy-4H-quinoxaline-2-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70566203
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-[(6-ethyl-4-oxochromene-3-carbonyl)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-[(6-ethyl-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54270279) is (2S,5R,6R)-6-[[2-[(6-ethyl-4-oxochromene-3-carbonyl)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-[(6-ethyl-4-oxochromene-3-carbonyl)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-[(6-ethyl-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCc1ccc2occ(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccccc3)c(=O)c2c1.
What is the InChIKey of (2S,5R,6R)-6-[[2-[(6-ethyl-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RJPZXDSYCQDPLV-VYADFYCSSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-4-14-10-11-18-16(12-14)21(32)17(13-38-18)23(33)29-19(15-8-6-5-7-9-15)24(34)30-20-25(35)31-22(27(36)37)28(2,3)39-26(20)31/h5-13,19-20,22,26H,4H2,1-3H3,(H,29,33)(H,30,34)(H,36,37)/t19?,20-,22+,26-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[2-[(6-ethyl-4-oxochromene-3-carbonyl)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-[(6-ethyl-4-oxochromene-3-carbonyl)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 549.61 g/mol, XLogP of 2.46, 7 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-[(6-ethyl-4-oxochromene-3-carbonyl)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 54270279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).