3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C48H54ClN7O12S2 — CID 167471059

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167471059) has the molecular formula C48H54ClN7O12S2 and a molecular weight of 1020.58 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167471059
• Molecular Formula: C48H54ClN7O12S2
• Molecular Weight: 1020.58 g/mol
• Exact Mass: 1019.30
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: CC(Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)NCCCCCCC(=O)Nc1cccc(CS(=O)(=O)N2CCC(Nc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)CC2)c1
• InChI: InChI=1S/C48H54ClN7O12S2/c1-28(51-36-14-8-13-34-35(36)25-56(47(34)63)37-16-17-39(58)54-46(37)62)45(61)50-20-5-3-2-4-15-38(57)53-32-11-6-9-29(23-32)27-70(66,67)55-21-18-31(19-22-55)52-33-12-7-10-30(24-33)43-41(49)42(68-26-40(59)60)44(69-43)48(64)65/h6-14,23-24,28,31,37,51-52H,2-5,15-22,25-27H2,1H3,(H,50,61)(H,53,57)(H,59,60)(H,64,65)(H,54,58,62)
• InChIKey: UPVGOYOIOGYNMN-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 269.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1020.58
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	7
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-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167471059) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]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-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is CC(Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)NCCCCCCC(=O)Nc1cccc(CS(=O)(=O)N2CCC(Nc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)CC2)c1.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is UPVGOYOIOGYNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54ClN7O12S2/c1-28(51-36-14-8-13-34-35(36)25-56(47(34)63)37-16-17-39(58)54-46(37)62)45(61)50-20-5-3-2-4-15-38(57)53-32-11-6-9-29(23-32)27-70(66,67)55-21-18-31(19-22-55)52-33-12-7-10-30(24-33)43-41(49)42(68-26-40(59)60)44(69-43)48(64)65/h6-14,23-24,28,31,37,51-52H,2-5,15-22,25-27H2,1H3,(H,50,61)(H,53,57)(H,59,60)(H,64,65)(H,54,58,62).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 1020.58 g/mol, XLogP of 5.90, 22 rotatable bonds, 7 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-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoylamino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167471059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).