(6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H34N10O8S3 — CID 70512970

About (6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70512970) has the molecular formula C29H34N10O8S3 and a molecular weight of 746.85 g/mol. Its IUPAC name is (6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]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-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70512970
• Molecular Formula: C29H34N10O8S3
• Molecular Weight: 746.85 g/mol
• Exact Mass: 746.17
• IUPAC Name: (6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)NN1NC=C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccc(O)cc4)N(C(N)=O)c4cnc(NCC(C)CO)nc4)[C@@H]3SC2)S1
• InChI: InChI=1S/C29H34N10O8S3/c1-14(11-40)7-31-29-32-8-18(9-33-29)37(28(30)47)22(16-3-5-19(42)6-4-16)24(43)35-21-25(44)38-23(27(45)46)17(13-49-26(21)38)12-48-20-10-34-39(50-20)36-15(2)41/h3-6,8-10,14,21-22,26,34,40,42H,7,11-13H2,1-2H3,(H2,30,47)(H,35,43)(H,36,41)(H,45,46)(H,31,32,33)/t14?,21?,22?,26-/m0/s1
• InChIKey: MADNAFQKMSFWHS-YWQQQZFXSA-N
• XLogP: 0.64
• TPSA: 255.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.85
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]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-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70512970) is (6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]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-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]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-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)NN1NC=C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccc(O)cc4)N(C(N)=O)c4cnc(NCC(C)CO)nc4)[C@@H]3SC2)S1.

What is the InChIKey of (6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MADNAFQKMSFWHS-YWQQQZFXSA-N. The full InChI is InChI=1S/C29H34N10O8S3/c1-14(11-40)7-31-29-32-8-18(9-33-29)37(28(30)47)22(16-3-5-19(42)6-4-16)24(43)35-21-25(44)38-23(27(45)46)17(13-49-26(21)38)12-48-20-10-34-39(50-20)36-15(2)41/h3-6,8-10,14,21-22,26,34,40,42H,7,11-13H2,1-2H3,(H2,30,47)(H,35,43)(H,36,41)(H,45,46)(H,31,32,33)/t14?,21?,22?,26-/m0/s1.

What are the key properties of (6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]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 746.85 g/mol, XLogP of 0.64, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[2-[carbamoyl-[2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]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 70512970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).