tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate

C41H47N7O6 — CID 123794485

About tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate (PubChem CID 123794485) has the molecular formula C41H47N7O6 and a molecular weight of 733.87 g/mol. Its IUPAC name is tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123794485
• Molecular Formula: C41H47N7O6
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.36
• IUPAC Name: tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)COc2c-3ccc3c2ccc2[nH]c(C4CCCN4C(=O)OC(C)(C)C)nc23)[nH]1)C(C)C
• InChI: InChI=1S/C41H47N7O6/c1-22(2)33(46-39(50)52-6)38(49)47-17-7-9-31(47)36-42-20-30(44-36)23-11-12-25-24(19-23)21-53-35-27(25)14-13-26-28(35)15-16-29-34(26)45-37(43-29)32-10-8-18-48(32)40(51)54-41(3,4)5/h11-16,19-20,22,31-33H,7-10,17-18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,50)
• InChIKey: CGRSBYCJWIFLPA-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate (CID 123794485) is tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)COc2c-3ccc3c2ccc2[nH]c(C4CCCN4C(=O)OC(C)(C)C)nc23)[nH]1)C(C)C.

What is the InChIKey of tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate?

The InChIKey is CGRSBYCJWIFLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O6/c1-22(2)33(46-39(50)52-6)38(49)47-17-7-9-31(47)36-42-20-30(44-36)23-11-12-25-24(19-23)21-53-35-27(25)14-13-26-28(35)15-16-29-34(26)45-37(43-29)32-10-8-18-48(32)40(51)54-41(3,4)5/h11-16,19-20,22,31-33H,7-10,17-18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,50).

What are the key properties of tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate has a molecular weight of 733.87 g/mol, XLogP of 7.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123794485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).