methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate

C75H93FN16O15 — CID 166628667

About methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate

methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate (PubChem CID 166628667) has the molecular formula C75H93FN16O15 and a molecular weight of 1477.66 g/mol. Its IUPAC name is methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate
• PubChem CID: 166628667
• Molecular Formula: C75H93FN16O15
• Molecular Weight: 1477.66 g/mol
• Exact Mass: 1476.70
• IUPAC Name: methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate
• SMILES: COC(=O)CN(CC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc1ccc(CCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1)CC(=O)NCCOCCOCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
• InChI: InChI=1S/C75H93FN16O15/c1-101-69(99)51-88(50-67(97)80-32-42-104-46-47-105-43-33-81-68(98)52-107-60-23-15-54(16-24-60)8-5-35-91-71-61(48-82-91)72-84-70(63-12-7-39-106-63)86-92(72)74(77)85-71)49-66(96)79-31-41-103-45-44-102-40-30-78-64(94)25-26-65(95)83-58-21-13-55(14-22-58)27-36-89-53-90(59-9-3-2-4-10-59)75(73(89)100)28-37-87(38-29-75)34-6-11-62(93)56-17-19-57(76)20-18-56/h2-4,7,9-10,12-24,39,48H,5-6,8,11,25-38,40-47,49-53H2,1H3,(H2,77,85)(H,78,94)(H,79,96)(H,80,97)(H,81,98)(H,83,95)
• InChIKey: DERVMGXHWIFZGZ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 365.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 45
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate (CID 166628667) is methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate is COC(=O)CN(CC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc1ccc(CCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1)CC(=O)NCCOCCOCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.

What is the InChIKey of methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?

The InChIKey is DERVMGXHWIFZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H93FN16O15/c1-101-69(99)51-88(50-67(97)80-32-42-104-46-47-105-43-33-81-68(98)52-107-60-23-15-54(16-24-60)8-5-35-91-71-61(48-82-91)72-84-70(63-12-7-39-106-63)86-92(72)74(77)85-71)49-66(96)79-31-41-103-45-44-102-40-30-78-64(94)25-26-65(95)83-58-21-13-55(14-22-58)27-36-89-53-90(59-9-3-2-4-10-59)75(73(89)100)28-37-87(38-29-75)34-6-11-62(93)56-17-19-57(76)20-18-56/h2-4,7,9-10,12-24,39,48H,5-6,8,11,25-38,40-47,49-53H2,1H3,(H2,77,85)(H,78,94)(H,79,96)(H,80,97)(H,81,98)(H,83,95).

What are the key properties of methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?

methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate has a molecular weight of 1477.66 g/mol, XLogP of 4.24, 45 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 166628667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).