tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate

C42H49N7O6 — CID 67682546

About tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 67682546) has the molecular formula C42H49N7O6 and a molecular weight of 747.90 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate
• PubChem CID: 67682546
• Molecular Formula: C42H49N7O6
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.37
• IUPAC Name: tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C42H49N7O6/c1-22(2)35(47-40(51)53-7)39(50)48-14-8-9-32(48)37-43-19-31(45-37)25-10-12-27-26(16-25)21-54-34-18-28-24(17-29(27)34)11-13-30-36(28)46-38(44-30)33-15-23(3)20-49(33)41(52)55-42(4,5)6/h10-13,16-19,22-23,32-33,35H,8-9,14-15,20-21H2,1-7H3,(H,43,45)(H,44,46)(H,47,51)/t23-,32-,33-,35-/m0/s1
• InChIKey: UERNVTBLCMZNPE-GYWKWXFUSA-N
• XLogP: 8.03
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate (CID 67682546) is tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate?

The InChIKey is UERNVTBLCMZNPE-GYWKWXFUSA-N. The full InChI is InChI=1S/C42H49N7O6/c1-22(2)35(47-40(51)53-7)39(50)48-14-8-9-32(48)37-43-19-31(45-37)25-10-12-27-26(16-25)21-54-34-18-28-24(17-29(27)34)11-13-30-36(28)46-38(44-30)33-15-23(3)20-49(33)41(52)55-42(4,5)6/h10-13,16-19,22-23,32-33,35H,8-9,14-15,20-21H2,1-7H3,(H,43,45)(H,44,46)(H,47,51)/t23-,32-,33-,35-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 747.90 g/mol, XLogP of 8.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67682546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).