tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

C41H50N6O5 — CID 129108052

About tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 129108052) has the molecular formula C41H50N6O5 and a molecular weight of 706.89 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 129108052
• Molecular Formula: C41H50N6O5
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.38
• IUPAC Name: tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
• SMILES: CC[C@H](C)N(Cc1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@H](C)N5C(=O)OC(C)(C)C)[nH]3)ccc2-4)[nH]1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H50N6O5/c1-10-23(2)46(38(48)51-40(4,5)6)21-35-43-31-15-13-25-18-30-28-14-12-26(17-27(28)22-50-34(30)19-29(25)36(31)45-35)32-20-42-37(44-32)33-16-11-24(3)47(33)39(49)52-41(7,8)9/h12-15,17-20,23-24,33H,10-11,16,21-22H2,1-9H3,(H,42,44)(H,43,45)/t23-,24-,33-/m0/s1
• InChIKey: BNSFTBUPFACAQU-IKTKBOKFSA-N
• XLogP: 9.66
• TPSA: 125.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (CID 129108052) is tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is CC[C@H](C)N(Cc1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@H](C)N5C(=O)OC(C)(C)C)[nH]3)ccc2-4)[nH]1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The InChIKey is BNSFTBUPFACAQU-IKTKBOKFSA-N. The full InChI is InChI=1S/C41H50N6O5/c1-10-23(2)46(38(48)51-40(4,5)6)21-35-43-31-15-13-25-18-30-28-14-12-26(17-27(28)22-50-34(30)19-29(25)36(31)45-35)32-20-42-37(44-32)33-16-11-24(3)47(33)39(49)52-41(7,8)9/h12-15,17-20,23-24,33H,10-11,16,21-22H2,1-9H3,(H,42,44)(H,43,45)/t23-,24-,33-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 706.89 g/mol, XLogP of 9.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-2-[5-[6-[[[(2S)-butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 129108052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).