tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate

C89H111N9O20 — CID 158341883

About tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate

tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 158341883) has the molecular formula C89H111N9O20 and a molecular weight of 1626.91 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 158341883
• Molecular Formula: C89H111N9O20
• Molecular Weight: 1626.91 g/mol
• Exact Mass: 1625.79
• IUPAC Name: tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1C(C(=O)OC2CCc3cc4c(cc3C2=O)OCc2cc(C(=O)COC(=O)[C@@H]3C[C@H](CCO)CN3C(=O)OC(C)(C)C)ccc2-4)CC[C@@H]1C)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC2=C(C1)c1cc3c(cc1CC2)-c1ccc(-c2cnc([C@@H]4C[C@H](CCO)CN4C(=O)OC(C)(C)C)[nH]2)cc1CO3)C(C)C
• InChI: InChI=1S/C45H56N6O7.C44H55N3O13/c1-24(2)40(49-43(54)56-7)42(53)51-25(3)8-13-37(51)35-19-32-31-20-39-33(18-27(31)10-12-34(32)47-35)30-11-9-28(17-29(30)23-57-39)36-21-46-41(48-36)38-16-26(14-15-52)22-50(38)44(55)58-45(4,5)6;1-23(2)37(45-42(54)56-7)39(51)47-24(3)8-12-32(47)41(53)59-35-13-10-26-18-31-29-11-9-27(17-28(29)21-57-36(31)19-30(26)38(35)50)34(49)22-58-40(52)33-16-25(14-15-48)20-46(33)43(55)60-44(4,5)6/h9,11,17-18,20-21,24-26,37-38,40,52H,8,10,12-16,19,22-23H2,1-7H3,(H,46,48)(H,49,54);9,11,17-19,23-25,32-33,35,37,48H,8,10,12-16,20-22H2,1-7H3,(H,45,54)/t25-,26-,37-,38-,40-;24-,25-,32?,33-,35?,37-/m00/s1
• InChIKey: GRGMITWQTVQLFY-CLCDRVJDSA-N
• XLogP: 12.36
• TPSA: 363.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.91
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate (CID 158341883) is tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)N[C@H](C(=O)N1C(C(=O)OC2CCc3cc4c(cc3C2=O)OCc2cc(C(=O)COC(=O)[C@@H]3C[C@H](CCO)CN3C(=O)OC(C)(C)C)ccc2-4)CC[C@@H]1C)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC2=C(C1)c1cc3c(cc1CC2)-c1ccc(-c2cnc([C@@H]4C[C@H](CCO)CN4C(=O)OC(C)(C)C)[nH]2)cc1CO3)C(C)C.

What is the InChIKey of tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is GRGMITWQTVQLFY-CLCDRVJDSA-N. The full InChI is InChI=1S/C45H56N6O7.C44H55N3O13/c1-24(2)40(49-43(54)56-7)42(53)51-25(3)8-13-37(51)35-19-32-31-20-39-33(18-27(31)10-12-34(32)47-35)30-11-9-28(17-29(30)23-57-39)36-21-46-41(48-36)38-16-26(14-15-52)22-50(38)44(55)58-45(4,5)6;1-23(2)37(45-42(54)56-7)39(51)47-24(3)8-12-32(47)41(53)59-35-13-10-26-18-31-29-11-9-27(17-28(29)21-57-36(31)19-30(26)38(35)50)34(49)22-58-40(52)33-16-25(14-15-48)20-46(33)43(55)60-44(4,5)6/h9,11,17-18,20-21,24-26,37-38,40,52H,8,10,12-16,19,22-23H2,1-7H3,(H,46,48)(H,49,54);9,11,17-19,23-25,32-33,35,37,48H,8,10,12-16,20-22H2,1-7H3,(H,45,54)/t25-,26-,37-,38-,40-;24-,25-,32?,33-,35?,37-/m00/s1.

What are the key properties of tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?

tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 1626.91 g/mol, XLogP of 12.36, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 158341883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).