amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate

C61H75N10O15PS — CID 176713357

About amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate

amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate (PubChem CID 176713357) has the molecular formula C61H75N10O15PS and a molecular weight of 1251.37 g/mol. Its IUPAC name is amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate.

Molecular Properties

• Compound Name: amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate
• PubChem CID: 176713357
• Molecular Formula: C61H75N10O15PS
• Molecular Weight: 1251.37 g/mol
• Exact Mass: 1250.49
• IUPAC Name: amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate
• SMILES: Cc1nc2c(ccc3c(=O)cc(-c4ccc(N(C)CCOCCOCCOCCOCCOCCn5nnc6c5-c5ccccc5CN(C(=O)CCNC(=O)CCN5C(=O)CC(SCCCCCCOP(=O)(O)ON)C5=O)c5ccccc5-6)cc4)oc32)[nH]1
• InChI: InChI=1S/C61H75N10O15PS/c1-42-64-49-20-19-48-51(72)39-52(85-60(48)58(49)65-42)43-15-17-45(18-16-43)68(2)25-28-79-30-32-81-34-36-83-37-35-82-33-31-80-29-26-71-59-46-12-6-5-11-44(46)41-70(50-14-8-7-13-47(50)57(59)66-67-71)55(74)21-23-63-54(73)22-24-69-56(75)40-53(61(69)76)88-38-10-4-3-9-27-84-87(77,78)86-62/h5-8,11-20,39,53H,3-4,9-10,21-38,40-41,62H2,1-2H3,(H,63,73)(H,64,65)(H,77,78)
• InChIKey: QSRFCSJQLPRYBK-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 307.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.37
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate?

The IUPAC name of amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate (CID 176713357) is amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate.

What is the SMILES notation for amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate?

The canonical SMILES for amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate is Cc1nc2c(ccc3c(=O)cc(-c4ccc(N(C)CCOCCOCCOCCOCCOCCn5nnc6c5-c5ccccc5CN(C(=O)CCNC(=O)CCN5C(=O)CC(SCCCCCCOP(=O)(O)ON)C5=O)c5ccccc5-6)cc4)oc32)[nH]1.

What is the InChIKey of amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate?

The InChIKey is QSRFCSJQLPRYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H75N10O15PS/c1-42-64-49-20-19-48-51(72)39-52(85-60(48)58(49)65-42)43-15-17-45(18-16-43)68(2)25-28-79-30-32-81-34-36-83-37-35-82-33-31-80-29-26-71-59-46-12-6-5-11-44(46)41-70(50-14-8-7-13-47(50)57(59)66-67-71)55(74)21-23-63-54(73)22-24-69-56(75)40-53(61(69)76)88-38-10-4-3-9-27-84-87(77,78)86-62/h5-8,11-20,39,53H,3-4,9-10,21-38,40-41,62H2,1-2H3,(H,63,73)(H,64,65)(H,77,78).

What are the key properties of amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate?

amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate has a molecular weight of 1251.37 g/mol, XLogP of 6.96, 36 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for amino 6-[1-[3-[[3-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(2-methyl-6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl hydrogen phosphate is sourced from PubChem (CID 176713357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).