Question 1

What is the IUPAC name of 4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

Accepted Answer

The IUPAC name of 4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 171800395) is 4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Question 2

What is the SMILES notation for 4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

Accepted Answer

The canonical SMILES for 4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CCN(C(=O)CCC1CCN(C(=O)COc3ccc(C4CCC(=O)NC4=O)cc3)CC1)CC/C=C/2.

Question 3

What is the InChIKey of 4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

Accepted Answer

The InChIKey is MBYSELVTQXTDCG-HZNCVNIGSA-N. The full InChI is InChI=1S/C53H57F3N10O7/c54-53(55,56)37-19-23-58-42(28-37)61-51(71)35-10-8-34(9-11-35)48-47-49-36(30-59-50(47)57)4-1-2-24-64(27-22-44(68)60-38-5-3-6-39(29-38)66(49)63-48)45(69)18-7-32-20-25-65(26-21-32)46(70)31-73-40-14-12-33(13-15-40)41-16-17-43(67)62-52(41)72/h1,4,8-15,19,23,28,30,32,38-39,41H,2-3,5-7,16-18,20-22,24-27,29,31H2,(H2,57,59)(H,60,68)(H,58,61,71)(H,62,67,72)/b4-1+/t38-,39-,41?/m1/s1.

Question 4

What are the key properties of 4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

Accepted Answer

4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1003.10 g/mol, XLogP of 7.20, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 171800395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1003.10
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

About 4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

Related Compounds

Frequently Asked Questions

Compound Name	4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID	171800395
Molecular Formula	C53H57F3N10O7
Molecular Weight	1003.10 g/mol
Exact Mass	1002.44
IUPAC Name	4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES	Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CCN(C(=O)CCC1CCN(C(=O)COc3ccc(C4CCC(=O)NC4=O)cc3)CC1)CC/C=C/2
InChI	InChI=1S/C53H57F3N10O7/c54-53(55,56)37-19-23-58-42(28-37)61-51(71)35-10-8-34(9-11-35)48-47-49-36(30-59-50(47)57)4-1-2-24-64(27-22-44(68)60-38-5-3-6-39(29-38)66(49)63-48)45(69)18-7-32-20-25-65(26-21-32)46(70)31-73-40-14-12-33(13-15-40)41-16-17-43(67)62-52(41)72/h1,4,8-15,19,23,28,30,32,38-39,41H,2-3,5-7,16-18,20-22,24-27,29,31H2,(H2,57,59)(H,60,68)(H,58,61,71)(H,62,67,72)/b4-1+/t38-,39-,41?/m1/s1
InChIKey	MBYSELVTQXTDCG-HZNCVNIGSA-N
XLogP	7.20
TPSA	223.84 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	73
Complexity	—