2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid)

C136H190Cl2N16O52S4 — CID 163751685

About 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid)

2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid) (PubChem CID 163751685) has the molecular formula C136H190Cl2N16O52S4 and a molecular weight of 3080.25 g/mol. Its IUPAC name is 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid).

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid)
• PubChem CID: 163751685
• Molecular Formula: C136H190Cl2N16O52S4
• Molecular Weight: 3080.25 g/mol
• Exact Mass: 3077.10
• IUPAC Name: 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid)
• SMILES: CC(C)(C)OC(=O)CCCOc1ccc(CCc2ccc(S(=O)(=O)Cc3ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)cc1.CC(C)(C)OC(=O)CCCOc1ccc(S(=O)(=O)Cc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)c(Cl)c1Cl.CC(C)(C)OC(=O)CCCOc1ccc(S(=O)(=O)Cc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1.CC(C)(C)OC(=O)CCCOc1ccc(S(=O)(=O)Cc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1
• InChI: InChI=1S/C40H54N4O13S.C32H44Cl2N4O13S.2C32H46N4O13S/c1-40(2,3)57-38(48)5-4-18-56-33-12-8-30(9-13-33)6-7-31-10-14-34(15-11-31)58(50,51)29-35-43-25-32(26-44-35)39(49)42-17-20-53-21-23-54-27-36(45)41-16-19-52-22-24-55-28-37(46)47;1-32(2,3)51-28(42)5-4-10-50-23-6-7-24(30(34)29(23)33)52(44,45)21-25-37-17-22(18-38-25)31(43)36-9-12-47-13-15-48-19-26(39)35-8-11-46-14-16-49-20-27(40)41;2*1-32(2,3)49-30(40)5-4-12-48-25-6-8-26(9-7-25)50(42,43)23-27-35-19-24(20-36-27)31(41)34-11-14-45-15-17-46-21-28(37)33-10-13-44-16-18-47-22-29(38)39/h8-15,25-26H,4-7,16-24,27-29H2,1-3H3,(H,41,45)(H,42,49)(H,46,47);6-7,17-18H,4-5,8-16,19-21H2,1-3H3,(H,35,39)(H,36,43)(H,40,41);2*6-9,19-20H,4-5,10-18,21-23H2,1-3H3,(H,33,37)(H,34,41)(H,38,39)
• InChIKey: LQNFFPGTBOQDPA-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 911.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 56
• Rotatable Bonds: 103
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3080.25
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid)?

The IUPAC name of 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid) (CID 163751685) is 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid).

What is the SMILES notation for 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid)?

The canonical SMILES for 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid) is CC(C)(C)OC(=O)CCCOc1ccc(CCc2ccc(S(=O)(=O)Cc3ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)cc1.CC(C)(C)OC(=O)CCCOc1ccc(S(=O)(=O)Cc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)c(Cl)c1Cl.CC(C)(C)OC(=O)CCCOc1ccc(S(=O)(=O)Cc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1.CC(C)(C)OC(=O)CCCOc1ccc(S(=O)(=O)Cc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1.

What is the InChIKey of 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid)?

The InChIKey is LQNFFPGTBOQDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O13S.C32H44Cl2N4O13S.2C32H46N4O13S/c1-40(2,3)57-38(48)5-4-18-56-33-12-8-30(9-13-33)6-7-31-10-14-34(15-11-31)58(50,51)29-35-43-25-32(26-44-35)39(49)42-17-20-53-21-23-54-27-36(45)41-16-19-52-22-24-55-28-37(46)47;1-32(2,3)51-28(42)5-4-10-50-23-6-7-24(30(34)29(23)33)52(44,45)21-25-37-17-22(18-38-25)31(43)36-9-12-47-13-15-48-19-26(39)35-8-11-46-14-16-49-20-27(40)41;2*1-32(2,3)49-30(40)5-4-12-48-25-6-8-26(9-7-25)50(42,43)23-27-35-19-24(20-36-27)31(41)34-11-14-45-15-17-46-21-28(37)33-10-13-44-16-18-47-22-29(38)39/h8-15,25-26H,4-7,16-24,27-29H2,1-3H3,(H,41,45)(H,42,49)(H,46,47);6-7,17-18H,4-5,8-16,19-21H2,1-3H3,(H,35,39)(H,36,43)(H,40,41);2*6-9,19-20H,4-5,10-18,21-23H2,1-3H3,(H,33,37)(H,34,41)(H,38,39).

What are the key properties of 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid)?

2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid) has a molecular weight of 3080.25 g/mol, XLogP of 6.88, 103 rotatable bonds, 12 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[2-[2-[[2-[[2,3-dichloro-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;2-[2-[2-[[2-[2-[2-[[2-[[4-[2-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]ethyl]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;bis(2-[2-[2-[[2-[2-[2-[[2-[[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]sulfonylmethyl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid) is sourced from PubChem (CID 163751685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).