tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C42H49N7O6 — CID 123455657

About tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123455657) has the molecular formula C42H49N7O6 and a molecular weight of 747.90 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123455657
• Molecular Formula: C42H49N7O6
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.37
• IUPAC Name: tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CC(C)CC1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]3)ccc2-4)[nH]1)C(C)C
• InChI: InChI=1S/C42H49N7O6/c1-22(2)35(47-40(51)53-7)39(50)49-20-23(3)15-33(49)38-44-30-13-11-24-17-29-27-12-10-25(16-26(27)21-54-34(29)18-28(24)36(30)46-38)31-19-43-37(45-31)32-9-8-14-48(32)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)
• InChIKey: CHMSEGAHHFYFBT-UHFFFAOYSA-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 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 123455657) is tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)NC(C(=O)N1CC(C)CC1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]3)ccc2-4)[nH]1)C(C)C.

What is the InChIKey of tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is CHMSEGAHHFYFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O6/c1-22(2)35(47-40(51)53-7)39(50)49-20-23(3)15-33(49)38-44-30-13-11-24-17-29-27-12-10-25(16-26(27)21-54-34(29)18-28(24)36(30)46-38)31-19-43-37(45-31)32-9-8-14-48(32)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).

What are the key properties of tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-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 2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123455657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).