[(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile

C104H118N8O17S2 — CID 163566262

About [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile

[(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile (PubChem CID 163566262) has the molecular formula C104H118N8O17S2 and a molecular weight of 1816.26 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile.

Molecular Properties

• Compound Name: [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
• PubChem CID: 163566262
• Molecular Formula: C104H118N8O17S2
• Molecular Weight: 1816.26 g/mol
• Exact Mass: 1814.81
• IUPAC Name: [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5C)C[C@@H]([C@H](C#N)N1[C@H]3CO)N4C)OCO2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5C)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)[C@H](CSCC1c3ccccc3-c3ccccc31)NC(=O)OC(C)(C)C)N4C)OCO2.CC(C)(C)OC(=O)N[C@@H](CSCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C52H58N4O8S.C30H35N3O5.C22H25NO4S/c1-10-19-60-47-30(4)48-49(63-27-62-48)44-36(47)22-40-45-43-29(3)46(59-9)28(2)20-31(43)21-39(55(45)8)41(23-53)56(40)42(44)24-61-50(57)38(54-51(58)64-52(5,6)7)26-65-25-37-34-17-13-11-15-32(34)33-16-12-14-18-35(33)37;1-7-8-36-28-17(4)29-30(38-14-37-29)25-19(28)11-21-26-24-16(3)27(35-6)15(2)9-18(24)10-20(32(26)5)22(12-31)33(21)23(25)13-34;1-22(2,3)27-21(26)23-19(20(24)25)13-28-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h10-18,20,37-42,45H,1,19,21-22,24-27H2,2-9H3,(H,54,58);7,9,20-23,26,34H,1,8,10-11,13-14H2,2-6H3;4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t38-,39-,40?,41-,42-,45-;20-,21?,22-,23-,26-;19-/m000/s1
• InChIKey: FVLKKKJHWWBYHW-QKMCULLPSA-N
• XLogP: 16.86
• TPSA: 294.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.26
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The IUPAC name of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile (CID 163566262) is [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile.

What is the SMILES notation for [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The canonical SMILES for [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile is C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5C)C[C@@H]([C@H](C#N)N1[C@H]3CO)N4C)OCO2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5C)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)[C@H](CSCC1c3ccccc3-c3ccccc31)NC(=O)OC(C)(C)C)N4C)OCO2.CC(C)(C)OC(=O)N[C@@H](CSCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The InChIKey is FVLKKKJHWWBYHW-QKMCULLPSA-N. The full InChI is InChI=1S/C52H58N4O8S.C30H35N3O5.C22H25NO4S/c1-10-19-60-47-30(4)48-49(63-27-62-48)44-36(47)22-40-45-43-29(3)46(59-9)28(2)20-31(43)21-39(55(45)8)41(23-53)56(40)42(44)24-61-50(57)38(54-51(58)64-52(5,6)7)26-65-25-37-34-17-13-11-15-32(34)33-16-12-14-18-35(33)37;1-7-8-36-28-17(4)29-30(38-14-37-29)25-19(28)11-21-26-24-16(3)27(35-6)15(2)9-18(24)10-20(32(26)5)22(12-31)33(21)23(25)13-34;1-22(2,3)27-21(26)23-19(20(24)25)13-28-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h10-18,20,37-42,45H,1,19,21-22,24-27H2,2-9H3,(H,54,58);7,9,20-23,26,34H,1,8,10-11,13-14H2,2-6H3;4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t38-,39-,40?,41-,42-,45-;20-,21?,22-,23-,26-;19-/m000/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

[(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile has a molecular weight of 1816.26 g/mol, XLogP of 16.86, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile is sourced from PubChem (CID 163566262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).