tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C105H124N16O18 — CID 160648120

About tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 160648120) has the molecular formula C105H124N16O18 and a molecular weight of 1898.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 160648120
• Molecular Formula: C105H124N16O18
• Molecular Weight: 1898.24 g/mol
• Exact Mass: 1896.93
• IUPAC Name: tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1.CC[C@H](C)[C@H](NCOC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(=O)C(NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1.COC(=O)N[C@@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C50H58N8O7.C45H55N7O7.C10H11NO4/c1-7-29(3)43(52-27-63-5)48(59)57-23-28(2)17-40(57)46-51-22-39(54-46)33-13-15-35-34(19-33)26-65-42-21-36-32(20-37(35)42)14-16-38-45(36)55-47(53-38)41-18-30(25-62-4)24-58(41)49(60)44(56-50(61)64-6)31-11-9-8-10-12-31;1-9-25(3)38(50-43(54)57-8)42(53)51-20-24(2)14-35(51)40-46-19-34(48-40)28-10-12-30-29(16-28)23-58-37-18-31-27(17-32(30)37)11-13-33-39(31)49-41(47-33)36-15-26(22-56-7)21-52(36)44(55)59-45(4,5)6;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h8-16,19-22,28-30,40-41,43-44,52H,7,17-18,23-27H2,1-6H3,(H,51,54)(H,53,55)(H,56,61);10-13,16-19,24-26,35-36,38H,9,14-15,20-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,54);2-6,8H,1H3,(H,11,14)(H,12,13)/t28-,29-,30?,40?,41-,43-,44?;24-,25-,26?,35?,36-,38-;8-/m001/s1
• InChIKey: RKBDPBCDYRSQIK-KCSXEGHCSA-N
• XLogP: 17.28
• TPSA: 415.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1898.24
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 160648120) is tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1.CC[C@H](C)[C@H](NCOC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(=O)C(NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1.COC(=O)N[C@@H](C(=O)O)c1ccccc1.

What is the InChIKey of tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is RKBDPBCDYRSQIK-KCSXEGHCSA-N. The full InChI is InChI=1S/C50H58N8O7.C45H55N7O7.C10H11NO4/c1-7-29(3)43(52-27-63-5)48(59)57-23-28(2)17-40(57)46-51-22-39(54-46)33-13-15-35-34(19-33)26-65-42-21-36-32(20-37(35)42)14-16-38-45(36)55-47(53-38)41-18-30(25-62-4)24-58(41)49(60)44(56-50(61)64-6)31-11-9-8-10-12-31;1-9-25(3)38(50-43(54)57-8)42(53)51-20-24(2)14-35(51)40-46-19-34(48-40)28-10-12-30-29(16-28)23-58-37-18-31-27(17-32(30)37)11-13-33-39(31)49-41(47-33)36-15-26(22-56-7)21-52(36)44(55)59-45(4,5)6;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h8-16,19-22,28-30,40-41,43-44,52H,7,17-18,23-27H2,1-6H3,(H,51,54)(H,53,55)(H,56,61);10-13,16-19,24-26,35-36,38H,9,14-15,20-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,54);2-6,8H,1H3,(H,11,14)(H,12,13)/t28-,29-,30?,40?,41-,43-,44?;24-,25-,26?,35?,36-,38-;8-/m001/s1.

What are the key properties of tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1898.24 g/mol, XLogP of 17.28, 26 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-1-[(2S,3S)-2-(methoxymethylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 160648120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).