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

C47H52ClN7O12S2 — CID 167471139

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]acetyl]amino]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-5-yl]amino]acetyl]amino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167471139) has the molecular formula C47H52ClN7O12S2 and a molecular weight of 1006.56 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-5-yl]amino]acetyl]amino]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-5-yl]amino]acetyl]amino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167471139
• Molecular Formula: C47H52ClN7O12S2
• Molecular Weight: 1006.56 g/mol
• Exact Mass: 1005.28
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]acetyl]amino]heptanoylamino]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)CCCCCCNC(=O)CNc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)CC3)c2)c1Cl
• InChI: InChI=1S/C47H52ClN7O12S2/c48-41-42(67-26-40(59)60)44(47(63)64)68-43(41)29-8-6-10-34(22-29)51-31-16-19-54(20-17-31)69(65,66)27-28-7-5-9-33(21-28)52-37(56)11-3-1-2-4-18-49-39(58)24-50-32-12-13-35-30(23-32)25-55(46(35)62)36-14-15-38(57)53-45(36)61/h5-10,12-13,21-23,31,36,50-51H,1-4,11,14-20,24-27H2,(H,49,58)(H,52,56)(H,59,60)(H,63,64)(H,53,57,61)
• InChIKey: KAMQCVKANHBBNL-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 269.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1006.56
LogP ≤ 5	5.51
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-5-yl]amino]acetyl]amino]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-5-yl]amino]acetyl]amino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167471139) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]acetyl]amino]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-5-yl]amino]acetyl]amino]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-5-yl]amino]acetyl]amino]heptanoylamino]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)CCCCCCNC(=O)CNc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)CC3)c2)c1Cl.

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-5-yl]amino]acetyl]amino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is KAMQCVKANHBBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClN7O12S2/c48-41-42(67-26-40(59)60)44(47(63)64)68-43(41)29-8-6-10-34(22-29)51-31-16-19-54(20-17-31)69(65,66)27-28-7-5-9-33(21-28)52-37(56)11-3-1-2-4-18-49-39(58)24-50-32-12-13-35-30(23-32)25-55(46(35)62)36-14-15-38(57)53-45(36)61/h5-10,12-13,21-23,31,36,50-51H,1-4,11,14-20,24-27H2,(H,49,58)(H,52,56)(H,59,60)(H,63,64)(H,53,57,61).

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-5-yl]amino]acetyl]amino]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-5-yl]amino]acetyl]amino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 1006.56 g/mol, XLogP of 5.51, 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-5-yl]amino]acetyl]amino]heptanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167471139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).