3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate

C56H65N15O8S2 — CID 157429804

About 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate

3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate (PubChem CID 157429804) has the molecular formula C56H65N15O8S2 and a molecular weight of 1140.37 g/mol. Its IUPAC name is 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
• PubChem CID: 157429804
• Molecular Formula: C56H65N15O8S2
• Molecular Weight: 1140.37 g/mol
• Exact Mass: 1139.46
• IUPAC Name: 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2ccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)cc2)C1.NC1CCN(C(=O)Nc2ccc(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)cc2)C1
• InChI: InChI=1S/C35H44N8O7S.C21H21N7OS/c1-33(2,3)48-30(45)38-24-16-17-41(20-24)28(44)37-23-12-10-21(11-13-23)27-39-40-29(51-27)42(31(46)49-34(4,5)6)25-14-15-26-22(18-25)19-36-43(26)32(47)50-35(7,8)9;22-16-7-8-28(12-16)21(29)25-17-4-1-13(2-5-17)19-26-27-20(30-19)24-18-6-3-14-10-23-11-15(14)9-18/h10-15,18-19,24H,16-17,20H2,1-9H3,(H,37,44)(H,38,45);1-6,9,11,16H,7-8,10,12,22H2,(H,24,27)(H,25,29)
• InChIKey: BQJXFTZYSCUCNQ-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 278.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.37
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

The IUPAC name of 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate (CID 157429804) is 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

The canonical SMILES for 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2ccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)cc2)C1.NC1CCN(C(=O)Nc2ccc(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)cc2)C1.

What is the InChIKey of 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

The InChIKey is BQJXFTZYSCUCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O7S.C21H21N7OS/c1-33(2,3)48-30(45)38-24-16-17-41(20-24)28(44)37-23-12-10-21(11-13-23)27-39-40-29(51-27)42(31(46)49-34(4,5)6)25-14-15-26-22(18-25)19-36-43(26)32(47)50-35(7,8)9;22-16-7-8-28(12-16)21(29)25-17-4-1-13(2-5-17)19-26-27-20(30-19)24-18-6-3-14-10-23-11-15(14)9-18/h10-15,18-19,24H,16-17,20H2,1-9H3,(H,37,44)(H,38,45);1-6,9,11,16H,7-8,10,12,22H2,(H,24,27)(H,25,29).

What are the key properties of 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate has a molecular weight of 1140.37 g/mol, XLogP of 10.99, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 157429804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).