[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C98H108N8O17S2 — CID 163864871

About [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 163864871) has the molecular formula C98H108N8O17S2 and a molecular weight of 1734.11 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 163864871
• Molecular Formula: C98H108N8O17S2
• Molecular Weight: 1734.11 g/mol
• Exact Mass: 1732.73
• IUPAC Name: [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COc1c(C)cc2c(c1C)[C@@H]1C3CC4(O)C(=O)C(C)=C5OCOC5=C4[C@H](COC(=O)[C@H](CSCC4c5ccccc5-c5ccccc54)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C.COc1c(C)cc2c(c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)[C@H](CSCC4c6ccccc6-c6ccccc64)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C49H54N4O9S.C49H54N4O8S/c1-25-17-28-18-35-37(20-50)53-36(41(52(35)7)39(28)26(2)42(25)58-8)19-49(57)40(44-43(60-24-61-44)27(3)45(49)54)38(53)21-59-46(55)34(51-47(56)62-48(4,5)6)23-63-22-33-31-15-11-9-13-29(31)30-14-10-12-16-32(30)33;1-25-17-28-18-36-38(20-50)53-37(42(52(36)7)40(28)26(2)44(25)57-8)19-33-41(46-45(59-24-60-46)27(3)43(33)54)39(53)21-58-47(55)35(51-48(56)61-49(4,5)6)23-62-22-34-31-15-11-9-13-29(31)30-14-10-12-16-32(30)34/h9-17,33-38,41,57H,18-19,21-24H2,1-8H3,(H,51,56);9-17,34-39,42,54H,18-19,21-24H2,1-8H3,(H,51,56)/t34-,35-,36?,37-,38-,41-,49?;35-,36-,37?,38-,39-,42-/m00/s1
• InChIKey: PFUANJQFSRQKPH-KEDMPRJISA-N
• XLogP: 14.20
• TPSA: 302.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1734.11
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 163864871) is [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1c(C)cc2c(c1C)[C@@H]1C3CC4(O)C(=O)C(C)=C5OCOC5=C4[C@H](COC(=O)[C@H](CSCC4c5ccccc5-c5ccccc54)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C.COc1c(C)cc2c(c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)[C@H](CSCC4c6ccccc6-c6ccccc64)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is PFUANJQFSRQKPH-KEDMPRJISA-N. The full InChI is InChI=1S/C49H54N4O9S.C49H54N4O8S/c1-25-17-28-18-35-37(20-50)53-36(41(52(35)7)39(28)26(2)42(25)58-8)19-49(57)40(44-43(60-24-61-44)27(3)45(49)54)38(53)21-59-46(55)34(51-47(56)62-48(4,5)6)23-63-22-33-31-15-11-9-13-29(31)30-14-10-12-16-32(30)33;1-25-17-28-18-36-38(20-50)53-37(42(52(36)7)40(28)26(2)44(25)57-8)19-33-41(46-45(59-24-60-46)27(3)43(33)54)39(53)21-58-47(55)35(51-48(56)61-49(4,5)6)23-62-22-34-31-15-11-9-13-29(31)30-14-10-12-16-32(30)34/h9-17,33-38,41,57H,18-19,21-24H2,1-8H3,(H,51,56);9-17,34-39,42,54H,18-19,21-24H2,1-8H3,(H,51,56)/t34-,35-,36?,37-,38-,41-,49?;35-,36-,37?,38-,39-,42-/m00/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1734.11 g/mol, XLogP of 14.20, 18 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-6,20,22,24-tetramethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 163864871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).