(2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C31H32N6O9S — CID 22823079

IUPAC(2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)NC(C)C(=O)Nc1cccc2c(=O)c(C(=O)N(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c[nH]c12
InChIInChI=1S/C31H32N6O9S/c1-13(34-14(2)38)25(41)35-19-7-5-6-17-21(19)33-12-18(23(17)40)26(42)36(27(43)20(32)15-8-10-16(39)11-9-15)22-28(44)37-24(30(45)46)31(3,4)47-29(22)37/h5-13,20,22,24,29,39H,32H2,1-4H3,(H,33,40)(H,34,38)(H,35,41)(H,45,46)/t13?,20?,22-,24+,29-/m1/s1
InChIKeyVSVVFDKATOLNER-GEWWXUTHSA-N
MW664.70 g/mol
LogP0.88
Rot. Bonds8

About (2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22823079) has the molecular formula C31H32N6O9S and a molecular weight of 664.70 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]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-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22823079
Molecular FormulaC31H32N6O9S
Molecular Weight664.70 g/mol
Exact Mass664.20
IUPAC Name(2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)NC(C)C(=O)Nc1cccc2c(=O)c(C(=O)N(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c[nH]c12
InChIInChI=1S/C31H32N6O9S/c1-13(34-14(2)38)25(41)35-19-7-5-6-17-21(19)33-12-18(23(17)40)26(42)36(27(43)20(32)15-8-10-16(39)11-9-15)22-28(44)37-24(30(45)46)31(3,4)47-29(22)37/h5-13,20,22,24,29,39H,32H2,1-4H3,(H,33,40)(H,34,38)(H,35,41)(H,45,46)/t13?,20?,22-,24+,29-/m1/s1
InChIKeyVSVVFDKATOLNER-GEWWXUTHSA-N
XLogP0.88
TPSA232.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.70
LogP ≤ 50.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]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-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22823079) is (2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]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-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]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-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)NC(C)C(=O)Nc1cccc2c(=O)c(C(=O)N(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c[nH]c12.
What is the InChIKey of (2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VSVVFDKATOLNER-GEWWXUTHSA-N. The full InChI is InChI=1S/C31H32N6O9S/c1-13(34-14(2)38)25(41)35-19-7-5-6-17-21(19)33-12-18(23(17)40)26(42)36(27(43)20(32)15-8-10-16(39)11-9-15)22-28(44)37-24(30(45)46)31(3,4)47-29(22)37/h5-13,20,22,24,29,39H,32H2,1-4H3,(H,33,40)(H,34,38)(H,35,41)(H,45,46)/t13?,20?,22-,24+,29-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 664.70 g/mol, XLogP of 0.88, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[8-(2-acetamidopropanoylamino)-4-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22823079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).