2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid

C67H66N7O19PS2 — CID 59081431

About 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid

2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid (PubChem CID 59081431) has the molecular formula C67H66N7O19PS2 and a molecular weight of 1368.40 g/mol. Its IUPAC name is 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid
• PubChem CID: 59081431
• Molecular Formula: C67H66N7O19PS2
• Molecular Weight: 1368.40 g/mol
• Exact Mass: 1367.36
• IUPAC Name: 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid
• SMILES: COc1c(C)cc2c(c1OC(=O)N(CCOCC(=O)O)c1ccccc1SSCC(NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)NCCOP(=O)(O)O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4C(CN4C(=O)c6ccccc6C4=O)N3C(C#N)C(C2)N1C)OCO5
• InChI: InChI=1S/C67H66N7O19PS2/c1-35-26-38-27-49-51(29-68)74-50(28-45-56(61-60(89-34-90-61)36(2)59(45)92-37(3)75)52(74)30-73-64(79)43-18-10-11-19-44(43)65(73)80)57(71(49)4)55(38)62(58(35)86-5)93-67(82)72(23-25-87-32-54(76)77)48-20-12-13-21-53(48)96-95-33-47(63(78)69-22-24-91-94(83,84)85)70-66(81)88-31-46-41-16-8-6-14-39(41)40-15-7-9-17-42(40)46/h6-21,26,46-47,49-52,57H,22-25,27-28,30-34H2,1-5H3,(H,69,78)(H,70,81)(H,76,77)(H2,83,84,85)
• InChIKey: VFTUIBAYUOHWJV-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 331.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.40
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid?

The IUPAC name of 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid (CID 59081431) is 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid is COc1c(C)cc2c(c1OC(=O)N(CCOCC(=O)O)c1ccccc1SSCC(NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)NCCOP(=O)(O)O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4C(CN4C(=O)c6ccccc6C4=O)N3C(C#N)C(C2)N1C)OCO5.

What is the InChIKey of 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid?

The InChIKey is VFTUIBAYUOHWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H66N7O19PS2/c1-35-26-38-27-49-51(29-68)74-50(28-45-56(61-60(89-34-90-61)36(2)59(45)92-37(3)75)52(74)30-73-64(79)43-18-10-11-19-44(43)65(73)80)57(71(49)4)55(38)62(58(35)86-5)93-67(82)72(23-25-87-32-54(76)77)48-20-12-13-21-53(48)96-95-33-47(63(78)69-22-24-91-94(83,84)85)70-66(81)88-31-46-41-16-8-6-14-39(41)40-15-7-9-17-42(40)46/h6-21,26,46-47,49-52,57H,22-25,27-28,30-34H2,1-5H3,(H,69,78)(H,70,81)(H,76,77)(H2,83,84,85).

What are the key properties of 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid?

2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid has a molecular weight of 1368.40 g/mol, XLogP of 8.01, 23 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[N-[[5-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-6,20,24-trimethyl-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-22-yl]oxycarbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetic acid is sourced from PubChem (CID 59081431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).