tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C87H101F4N11O12 — CID 162094504

About tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 162094504) has the molecular formula C87H101F4N11O12 and a molecular weight of 1568.82 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 162094504
• Molecular Formula: C87H101F4N11O12
• Molecular Weight: 1568.82 g/mol
• Exact Mass: 1567.76
• IUPAC Name: tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C.COC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)ccc1-4)C(C)C.C[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](COC(F)F)CN3C(=O)OC(C)(C)C)C6)[nH]2)C1
• InChI: InChI=1S/C47H55F2N7O8.C39H42F2N4O4.CH4/c1-23(2)40(53-46(59)61-6)43(57)55-20-26(21-64-45(48)49)14-38(55)35-17-32-31-18-39-33(16-27(31)10-12-34(32)51-35)30-11-9-28(15-29(30)22-63-39)36-19-50-42(52-36)37-13-8-25(5)56(37)44(58)41(24(3)4)54-47(60)62-7;1-21-5-6-25(11-21)36-42-17-33(44-36)24-7-9-27-26(13-24)20-47-35-16-28-23(14-30(27)35)8-10-31-29(28)15-32(43-31)34-12-22(19-48-37(40)41)18-45(34)38(46)49-39(2,3)4;/h9-12,15-16,18-19,23-26,37-38,40-41,45H,8,13-14,17,20-22H2,1-7H3,(H,50,52)(H,53,59)(H,54,60);7-10,13-14,16-17,21-22,25,34,37H,5-6,11-12,15,18-20H2,1-4H3,(H,42,44);1H4/t25-,26-,37-,38-,40-,41-;21-,22-,25+,34-;/m00./s1
• InChIKey: ZEBGWEMOOOVVMG-GNGADJIASA-N
• XLogP: 17.51
• TPSA: 265.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.82
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 162094504) is tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C.COC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)ccc1-4)C(C)C.C[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](COC(F)F)CN3C(=O)OC(C)(C)C)C6)[nH]2)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZEBGWEMOOOVVMG-GNGADJIASA-N. The full InChI is InChI=1S/C47H55F2N7O8.C39H42F2N4O4.CH4/c1-23(2)40(53-46(59)61-6)43(57)55-20-26(21-64-45(48)49)14-38(55)35-17-32-31-18-39-33(16-27(31)10-12-34(32)51-35)30-11-9-28(15-29(30)22-63-39)36-19-50-42(52-36)37-13-8-25(5)56(37)44(58)41(24(3)4)54-47(60)62-7;1-21-5-6-25(11-21)36-42-17-33(44-36)24-7-9-27-26(13-24)20-47-35-16-28-23(14-30(27)35)8-10-31-29(28)15-32(43-31)34-12-22(19-48-37(40)41)18-45(34)38(46)49-39(2,3)4;/h9-12,15-16,18-19,23-26,37-38,40-41,45H,8,13-14,17,20-22H2,1-7H3,(H,50,52)(H,53,59)(H,54,60);7-10,13-14,16-17,21-22,25,34,37H,5-6,11-12,15,18-20H2,1-4H3,(H,42,44);1H4/t25-,26-,37-,38-,40-,41-;21-,22-,25+,34-;/m00./s1.

What are the key properties of tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1568.82 g/mol, XLogP of 17.51, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162094504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).