methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C45H52N8O9S2 — CID 88928617

About methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 88928617) has the molecular formula C45H52N8O9S2 and a molecular weight of 913.09 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 88928617
• Molecular Formula: C45H52N8O9S2
• Molecular Weight: 913.09 g/mol
• Exact Mass: 912.33
• IUPAC Name: methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(C)(C)C)cc3)nc3c2oc2cccnc23)CN1C(=O)[C@@H](Nc1nc(C)c(C(=O)OC)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H52N8O9S2/c1-10-25-21-45(25,41(57)52-64(58,59)28-17-18-28)51-37(54)29-20-27(22-53(29)39(55)35(44(6,7)8)49-42-47-23(2)34(63-42)40(56)60-9)61-38-33-32(31-30(62-33)12-11-19-46-31)48-36(50-38)24-13-15-26(16-14-24)43(3,4)5/h10-16,19,25,27-29,35H,1,17-18,20-22H2,2-9H3,(H,47,49)(H,51,54)(H,52,57)/t25-,27-,29+,35-,45-/m1/s1
• InChIKey: XUUVKYYUEWSYTR-OGCLCGPQSA-N
• XLogP: 5.83
• TPSA: 224.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.09
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 88928617) is methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(C)(C)C)cc3)nc3c2oc2cccnc23)CN1C(=O)[C@@H](Nc1nc(C)c(C(=O)OC)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is XUUVKYYUEWSYTR-OGCLCGPQSA-N. The full InChI is InChI=1S/C45H52N8O9S2/c1-10-25-21-45(25,41(57)52-64(58,59)28-17-18-28)51-37(54)29-20-27(22-53(29)39(55)35(44(6,7)8)49-42-47-23(2)34(63-42)40(56)60-9)61-38-33-32(31-30(62-33)12-11-19-46-31)48-36(50-38)24-13-15-26(16-14-24)43(3,4)5/h10-16,19,25,27-29,35H,1,17-18,20-22H2,2-9H3,(H,47,49)(H,51,54)(H,52,57)/t25-,27-,29+,35-,45-/m1/s1.

What are the key properties of methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 913.09 g/mol, XLogP of 5.83, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-1-[(2S,4R)-4-[[4-(4-tert-butylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 88928617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).