tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate

C41H50N6O6 — CID 129252890

About tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate (PubChem CID 129252890) has the molecular formula C41H50N6O6 and a molecular weight of 722.89 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate
• PubChem CID: 129252890
• Molecular Formula: C41H50N6O6
• Molecular Weight: 722.89 g/mol
• Exact Mass: 722.38
• IUPAC Name: tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@@H](c2nc3c([nH]2)CCc2cc4c(cc2-3)OCc2cc(-c3cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]3)ccc2-4)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C41H50N6O6/c1-40(2,3)52-38(48)46-14-8-9-32(46)36-42-19-31(44-36)25-10-12-27-26(16-25)22-51-34-18-28-24(17-29(27)34)11-13-30-35(28)45-37(43-30)33-15-23(21-50-7)20-47(33)39(49)53-41(4,5)6/h10,12,16-19,23,32-33H,8-9,11,13-15,20-22H2,1-7H3,(H,42,44)(H,43,45)/t23-,32-,33-/m0/s1
• InChIKey: VJBWVSGUGKVONG-DYUJMOHTSA-N
• XLogP: 8.14
• TPSA: 134.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.89
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate (CID 129252890) is tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](c2nc3c([nH]2)CCc2cc4c(cc2-3)OCc2cc(-c3cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]3)ccc2-4)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate?

The InChIKey is VJBWVSGUGKVONG-DYUJMOHTSA-N. The full InChI is InChI=1S/C41H50N6O6/c1-40(2,3)52-38(48)46-14-8-9-32(46)36-42-19-31(44-36)25-10-12-27-26(16-25)22-51-34-18-28-24(17-29(27)34)11-13-30-35(28)45-37(43-30)33-15-23(21-50-7)20-47(33)39(49)53-41(4,5)6/h10,12,16-19,23,32-33H,8-9,11,13-15,20-22H2,1-7H3,(H,42,44)(H,43,45)/t23-,32-,33-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 722.89 g/mol, XLogP of 8.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129252890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).