tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C42H51N7O7 — CID 53491930

About tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 53491930) has the molecular formula C42H51N7O7 and a molecular weight of 765.91 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 53491930
• Molecular Formula: C42H51N7O7
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.38
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@@H]1C(=O)N2CCC[C@H]2c2ncc([nH]2)-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2COC/C=C/CO[C@H]1C
• InChI: InChI=1S/C42H51N7O7/c1-26-36(47-40(51)53-5)39(50)48-18-8-10-34(48)37-44-24-33(46-37)31-17-16-29(22-30(31)25-54-20-6-7-21-55-26)27-12-14-28(15-13-27)32-23-43-38(45-32)35-11-9-19-49(35)41(52)56-42(2,3)4/h6-7,12-17,22-24,26,34-36H,8-11,18-21,25H2,1-5H3,(H,43,45)(H,44,46)(H,47,51)/b7-6+/t26-,34-,35-,36-/m0/s1
• InChIKey: RUPGIYIZKZXDNY-KKPPTGIASA-N
• XLogP: 7.09
• TPSA: 164.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 53491930) is tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@@H]1C(=O)N2CCC[C@H]2c2ncc([nH]2)-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2COC/C=C/CO[C@H]1C.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is RUPGIYIZKZXDNY-KKPPTGIASA-N. The full InChI is InChI=1S/C42H51N7O7/c1-26-36(47-40(51)53-5)39(50)48-18-8-10-34(48)37-44-24-33(46-37)31-17-16-29(22-30(31)25-54-20-6-7-21-55-26)27-12-14-28(15-13-27)32-23-43-38(45-32)35-11-9-19-49(35)41(52)56-42(2,3)4/h6-7,12-17,22-24,26,34-36H,8-11,18-21,25H2,1-5H3,(H,43,45)(H,44,46)(H,47,51)/b7-6+/t26-,34-,35-,36-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 765.91 g/mol, XLogP of 7.09, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[(2S,8S,9S,12E)-8-(methoxycarbonylamino)-9-methyl-7-oxo-10,15-dioxa-6,25,26-triazatetracyclo[21.2.1.02,6.017,22]hexacosa-1(25),12,17(22),18,20,23-hexaen-19-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53491930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).