methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate

C51H58F2N4O16 — CID 59831260

About methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate (PubChem CID 59831260) has the molecular formula C51H58F2N4O16 and a molecular weight of 1021.03 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate
• PubChem CID: 59831260
• Molecular Formula: C51H58F2N4O16
• Molecular Weight: 1021.03 g/mol
• Exact Mass: 1020.38
• IUPAC Name: methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate
• SMILES: COC(=O)CN(CC(=O)OC)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1OCCOc1ccc(CC(=O)NCCCCCNC(=O)OC(C)(C)C)cc1N(CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C51H58F2N4O16/c1-51(2,3)73-50(65)55-16-10-8-9-15-54-44(60)20-30-11-14-40(37(19-30)57(28-47(63)68-6)29-48(64)69-7)70-17-18-71-43-21-31(12-13-36(43)56(26-45(61)66-4)27-46(62)67-5)49-32-22-34(52)38(58)24-41(32)72-42-25-39(59)35(53)23-33(42)49/h11-14,19,21-25,58H,8-10,15-18,20,26-29H2,1-7H3,(H,54,60)(H,55,65)
• InChIKey: RCWHFWFKOOVMOU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 248.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.03
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate?

The IUPAC name of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate (CID 59831260) is methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate.

What is the SMILES notation for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate?

The canonical SMILES for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate is COC(=O)CN(CC(=O)OC)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1OCCOc1ccc(CC(=O)NCCCCCNC(=O)OC(C)(C)C)cc1N(CC(=O)OC)CC(=O)OC.

What is the InChIKey of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate?

The InChIKey is RCWHFWFKOOVMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58F2N4O16/c1-51(2,3)73-50(65)55-16-10-8-9-15-54-44(60)20-30-11-14-40(37(19-30)57(28-47(63)68-6)29-48(64)69-7)70-17-18-71-43-21-31(12-13-36(43)56(26-45(61)66-4)27-46(62)67-5)49-32-22-34(52)38(58)24-41(32)72-42-25-39(59)35(53)23-33(42)49/h11-14,19,21-25,58H,8-10,15-18,20,26-29H2,1-7H3,(H,54,60)(H,55,65).

What are the key properties of methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate?

methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate has a molecular weight of 1021.03 g/mol, XLogP of 5.66, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate is sourced from PubChem (CID 59831260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).