(6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H30N10O8S2 — CID 54331725

About (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54331725) has the molecular formula C27H30N10O8S2 and a molecular weight of 686.73 g/mol. Its IUPAC name is (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54331725
• Molecular Formula: C27H30N10O8S2
• Molecular Weight: 686.73 g/mol
• Exact Mass: 686.17
• IUPAC Name: (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)CC(N)c1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)c4n[nH]c(=O)[nH]c4=O)c4ccc(O)cc4)[C@@H]3SC2)n[nH]1
• InChI: InChI=1S/C27H30N10O8S2/c1-10(2)7-14(28)19-31-27(36-34-19)47-9-12-8-46-24-17(23(42)37(24)18(12)25(43)44)30-20(39)15(11-3-5-13(38)6-4-11)29-21(40)16-22(41)32-26(45)35-33-16/h3-6,10,14-15,17,24,38H,7-9,28H2,1-2H3,(H,29,40)(H,30,39)(H,43,44)(H,31,34,36)(H2,32,35,41,45)/t14?,15?,17?,24-/m0/s1
• InChIKey: SYUSGANOVBAVCU-ZQJJWLTBSA-N
• XLogP: -0.67
• TPSA: 282.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.73
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54331725) is (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)CC(N)c1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)c4n[nH]c(=O)[nH]c4=O)c4ccc(O)cc4)[C@@H]3SC2)n[nH]1.

What is the InChIKey of (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SYUSGANOVBAVCU-ZQJJWLTBSA-N. The full InChI is InChI=1S/C27H30N10O8S2/c1-10(2)7-14(28)19-31-27(36-34-19)47-9-12-8-46-24-17(23(42)37(24)18(12)25(43)44)30-20(39)15(11-3-5-13(38)6-4-11)29-21(40)16-22(41)32-26(45)35-33-16/h3-6,10,14-15,17,24,38H,7-9,28H2,1-2H3,(H,29,40)(H,30,39)(H,43,44)(H,31,34,36)(H2,32,35,41,45)/t14?,15?,17?,24-/m0/s1.

What are the key properties of (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 686.73 g/mol, XLogP of -0.67, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54331725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).