tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate

C45H58ClN7O11S2 — CID 163567874

About tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 163567874) has the molecular formula C45H58ClN7O11S2 and a molecular weight of 972.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate
• PubChem CID: 163567874
• Molecular Formula: C45H58ClN7O11S2
• Molecular Weight: 972.58 g/mol
• Exact Mass: 971.33
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c2oc2ccc(OC)c(Cl)c23)CN1COC[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H58ClN7O11S2/c1-11-24-18-45(24,40(56)52-66(58,59)26-12-13-26)51-39(55)29-16-25(19-53(29)22-61-20-33(43(4,5)6)49-42(57)64-44(7,8)9)62-32-17-27(28-21-65-41(48-28)50-38(54)23(2)3)47-36-34-30(63-37(32)36)14-15-31(60-10)35(34)46/h11,14-15,17,21,23-26,29,33H,1,12-13,16,18-20,22H2,2-10H3,(H,49,57)(H,51,55)(H,52,56)(H,48,50,54)/t24-,25-,29+,33-,45-/m1/s1
• InChIKey: FWTRCURVZIBQNN-SARGCBOFSA-N
• XLogP: 6.77
• TPSA: 229.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.58
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
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 tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate (CID 163567874) is tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c2oc2ccc(OC)c(Cl)c23)CN1COC[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate?

The InChIKey is FWTRCURVZIBQNN-SARGCBOFSA-N. The full InChI is InChI=1S/C45H58ClN7O11S2/c1-11-24-18-45(24,40(56)52-66(58,59)26-12-13-26)51-39(55)29-16-25(19-53(29)22-61-20-33(43(4,5)6)49-42(57)64-44(7,8)9)62-32-17-27(28-21-65-41(48-28)50-38(54)23(2)3)47-36-34-30(63-37(32)36)14-15-31(60-10)35(34)46/h11,14-15,17,21,23-26,29,33H,1,12-13,16,18-20,22H2,2-10H3,(H,49,57)(H,51,55)(H,52,56)(H,48,50,54)/t24-,25-,29+,33-,45-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 972.58 g/mol, XLogP of 6.77, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S,4R)-4-[[9-chloro-8-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]methoxy]-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 163567874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).