(6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H33N7O10S — CID 54104648

About (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54104648) has the molecular formula C34H33N7O10S and a molecular weight of 731.74 g/mol. Its IUPAC name is (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54104648
• Molecular Formula: C34H33N7O10S
• Molecular Weight: 731.74 g/mol
• Exact Mass: 731.20
• IUPAC Name: (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N(C(=O)c3cnc(-c4ccc(N(C(C)=O)C(=O)C(C)N)cc4)[nH]c3=O)C(=O)C(N)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C34H33N7O10S/c1-16(35)29(45)39(17(2)42)22-11-9-20(10-12-22)27-37-13-23(28(44)38-27)30(46)40(31(47)24(36)19-7-5-4-6-8-19)26-32(48)41-25(34(49)50)21(14-51-18(3)43)15-52-33(26)41/h4-13,16,24,26,33H,14-15,35-36H2,1-3H3,(H,49,50)(H,37,38,44)/t16?,24?,26?,33-/m0/s1
• InChIKey: NCWQLCLVMOTAGN-AGXVJFKRSA-N
• XLogP: 0.52
• TPSA: 256.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.74
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54104648) is (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N(C(=O)c3cnc(-c4ccc(N(C(C)=O)C(=O)C(C)N)cc4)[nH]c3=O)C(=O)C(N)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NCWQLCLVMOTAGN-AGXVJFKRSA-N. The full InChI is InChI=1S/C34H33N7O10S/c1-16(35)29(45)39(17(2)42)22-11-9-20(10-12-22)27-37-13-23(28(44)38-27)30(46)40(31(47)24(36)19-7-5-4-6-8-19)26-32(48)41-25(34(49)50)21(14-51-18(3)43)15-52-33(26)41/h4-13,16,24,26,33H,14-15,35-36H2,1-3H3,(H,49,50)(H,37,38,44)/t16?,24?,26?,33-/m0/s1.

What are the key properties of (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 731.74 g/mol, XLogP of 0.52, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[4-[acetyl(2-aminopropanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]-(2-amino-2-phenylacetyl)amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54104648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).