3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C49H55ClN6O13S2 — CID 177280198

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 177280198) has the molecular formula C49H55ClN6O13S2 and a molecular weight of 1035.59 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 177280198
• Molecular Formula: C49H55ClN6O13S2
• Molecular Weight: 1035.59 g/mol
• Exact Mass: 1034.30
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(NC(=O)CCCCCCCCNC(=O)COc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)c4)CC3)c2)c1Cl
• InChI: InChI=1S/C49H55ClN6O13S2/c50-43-44(69-28-42(60)61)46(49(64)65)70-45(43)31-11-8-13-34(25-31)52-32-19-22-55(23-20-32)71(66,67)29-30-10-7-12-33(24-30)53-39(57)16-5-3-1-2-4-6-21-51-41(59)27-68-38-15-9-14-35-36(38)26-56(48(35)63)37-17-18-40(58)54-47(37)62/h7-15,24-25,32,37,52H,1-6,16-23,26-29H2,(H,51,59)(H,53,57)(H,60,61)(H,64,65)(H,54,58,62)
• InChIKey: CCKMGXUMBHMFIU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 267.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.59
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 177280198) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(NC(=O)CCCCCCCCNC(=O)COc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)c4)CC3)c2)c1Cl.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is CCKMGXUMBHMFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55ClN6O13S2/c50-43-44(69-28-42(60)61)46(49(64)65)70-45(43)31-11-8-13-34(25-31)52-32-19-22-55(23-20-32)71(66,67)29-30-10-7-12-33(24-30)53-39(57)16-5-3-1-2-4-6-21-51-41(59)27-68-38-15-9-14-35-36(38)26-56(48(35)63)37-17-18-40(58)54-47(37)62/h7-15,24-25,32,37,52H,1-6,16-23,26-29H2,(H,51,59)(H,53,57)(H,60,61)(H,64,65)(H,54,58,62).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 1035.59 g/mol, XLogP of 6.26, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177280198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).