[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H42N6O10S3 — CID 54310662

About [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54310662) has the molecular formula C35H42N6O10S3 and a molecular weight of 802.95 g/mol. Its IUPAC name is [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54310662
• Molecular Formula: C35H42N6O10S3
• Molecular Weight: 802.95 g/mol
• Exact Mass: 802.21
• IUPAC Name: [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C)=C(CSc3nnc(C)s3)CSC12)n1ccc2ccccc21
• InChI: InChI=1S/C35H42N6O10S3/c1-8-48-32(46)26(40-14-13-20-11-9-10-12-22(20)40)27(42)36-24-28(43)41-25(21(15-52-29(24)41)16-53-34-39-38-19(4)54-34)31(45)50-17-49-30(44)23(18(2)3)37-33(47)51-35(5,6)7/h9-14,18,23-24,26,29H,8,15-17H2,1-7H3,(H,36,42)(H,37,47)
• InChIKey: SKQGONIXSSTUQL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 197.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.95
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54310662) is [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C)=C(CSc3nnc(C)s3)CSC12)n1ccc2ccccc21.

What is the InChIKey of [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SKQGONIXSSTUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O10S3/c1-8-48-32(46)26(40-14-13-20-11-9-10-12-22(20)40)27(42)36-24-28(43)41-25(21(15-52-29(24)41)16-53-34-39-38-19(4)54-34)31(45)50-17-49-30(44)23(18(2)3)37-33(47)51-35(5,6)7/h9-14,18,23-24,26,29H,8,15-17H2,1-7H3,(H,36,42)(H,37,47).

What are the key properties of [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 802.95 g/mol, XLogP of 3.94, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 7-[(3-ethoxy-2-indol-1-yl-3-oxopropanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54310662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).