7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C35H32N6O7S3 — CID 54487484

About 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54487484) has the molecular formula C35H32N6O7S3 and a molecular weight of 744.88 g/mol. Its IUPAC name is 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54487484
• Molecular Formula: C35H32N6O7S3
• Molecular Weight: 744.88 g/mol
• Exact Mass: 744.15
• IUPAC Name: 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)c4cn5c6c(cccc6c4=O)C4CCCCC45)c4ccc(O)cc4)C3SC2)s1
• InChI: InChI=1S/C35H32N6O7S3/c1-16-38-39-35(51-16)50-15-18-14-49-33-26(32(46)41(33)27(18)34(47)48)37-31(45)25(17-9-11-19(42)12-10-17)36-30(44)23-13-40-24-8-3-2-5-20(24)21-6-4-7-22(28(21)40)29(23)43/h4,6-7,9-13,20,24-26,33,42H,2-3,5,8,14-15H2,1H3,(H,36,44)(H,37,45)(H,47,48)
• InChIKey: XTIOEYXUZTXXTA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 183.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.88
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54487484) is 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)c4cn5c6c(cccc6c4=O)C4CCCCC45)c4ccc(O)cc4)C3SC2)s1.

What is the InChIKey of 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XTIOEYXUZTXXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O7S3/c1-16-38-39-35(51-16)50-15-18-14-49-33-26(32(46)41(33)27(18)34(47)48)37-31(45)25(17-9-11-19(42)12-10-17)36-30(44)23-13-40-24-8-3-2-5-20(24)21-6-4-7-22(28(21)40)29(23)43/h4,6-7,9-13,20,24-26,33,42H,2-3,5,8,14-15H2,1H3,(H,36,44)(H,37,45)(H,47,48).

What are the key properties of 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 744.88 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54487484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).