benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate

C95H107N11O17 — CID 157232625

About benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate

benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate (PubChem CID 157232625) has the molecular formula C95H107N11O17 and a molecular weight of 1674.96 g/mol. Its IUPAC name is benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate
• PubChem CID: 157232625
• Molecular Formula: C95H107N11O17
• Molecular Weight: 1674.96 g/mol
• Exact Mass: 1673.78
• IUPAC Name: benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCC(OC(=O)[C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C(C)C)C5=O)[nH]2)N(C(=O)OCc2ccccc2)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)=N3)[nH]2)N(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C48H54N6O7.C47H53N5O10/c1-27(2)44(52-47(56)59-5)46(55)54-28(3)11-16-41(54)39-20-36-35-21-43-37(19-31(35)13-15-38(36)50-39)34-14-12-32(18-33(34)26-60-43)40-22-49-45(51-40)42-17-30(24-58-4)23-53(42)48(57)61-25-29-9-7-6-8-10-29;1-26(2)41(50-46(56)59-5)44(54)52-27(3)11-15-37(52)45(55)62-39-16-13-30-19-35-33-14-12-31(18-32(33)25-60-40(35)20-34(30)42(39)53)36-21-48-43(49-36)38-17-29(23-58-4)22-51(38)47(57)61-24-28-9-7-6-8-10-28/h6-10,12,14,18-19,21-22,27-28,30,41-42,44H,11,13,15-17,20,23-26H2,1-5H3,(H,49,51)(H,52,56);6-10,12,14,18-21,26-27,29,37-39,41H,11,13,15-17,22-25H2,1-5H3,(H,48,49)(H,50,56)/t28-,30-,41-,42-,44-;27-,29-,37-,38-,39?,41-/m00/s1
• InChIKey: AUGUANSWERIALV-LOLZUCIVSA-N
• XLogP: 15.03
• TPSA: 326.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.96
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate (CID 157232625) is benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate is COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCC(OC(=O)[C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C(C)C)C5=O)[nH]2)N(C(=O)OCc2ccccc2)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)=N3)[nH]2)N(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?

The InChIKey is AUGUANSWERIALV-LOLZUCIVSA-N. The full InChI is InChI=1S/C48H54N6O7.C47H53N5O10/c1-27(2)44(52-47(56)59-5)46(55)54-28(3)11-16-41(54)39-20-36-35-21-43-37(19-31(35)13-15-38(36)50-39)34-14-12-32(18-33(34)26-60-43)40-22-49-45(51-40)42-17-30(24-58-4)23-53(42)48(57)61-25-29-9-7-6-8-10-29;1-26(2)41(50-46(56)59-5)44(54)52-27(3)11-15-37(52)45(55)62-39-16-13-30-19-35-33-14-12-31(18-32(33)25-60-40(35)20-34(30)42(39)53)36-21-48-43(49-36)38-17-29(23-58-4)22-51(38)47(57)61-24-28-9-7-6-8-10-28/h6-10,12,14,18-19,21-22,27-28,30,41-42,44H,11,13,15-17,20,23-26H2,1-5H3,(H,49,51)(H,52,56);6-10,12,14,18-21,26-27,29,37-39,41H,11,13,15-17,22-25H2,1-5H3,(H,48,49)(H,50,56)/t28-,30-,41-,42-,44-;27-,29-,37-,38-,39?,41-/m00/s1.

What are the key properties of benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?

benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate has a molecular weight of 1674.96 g/mol, XLogP of 15.03, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4S)-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate;[3-[2-[(2S,4S)-4-(methoxymethyl)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 157232625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).