(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide

C49H54FN11O4 — CID 178081976

About (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide

(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide (PubChem CID 178081976) has the molecular formula C49H54FN11O4 and a molecular weight of 880.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide
• PubChem CID: 178081976
• Molecular Formula: C49H54FN11O4
• Molecular Weight: 880.04 g/mol
• Exact Mass: 879.43
• IUPAC Name: (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide
• SMILES: C[C@H](CN[C@H](C(=O)Nc1ccc(-c2cnn(CC(=O)N3CCC(CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
• InChI: InChI=1S/C49H54FN11O4/c1-33(36-9-7-34(26-51)8-10-36)27-53-47(37-5-3-2-4-6-37)49(65)56-44-15-11-38(28-52-44)39-29-54-61(31-39)32-46(63)60-19-17-35(18-20-60)30-58-21-23-59(24-22-58)43-14-12-40(25-41(43)50)55-42-13-16-45(62)57-48(42)64/h2-12,14-15,25,28-29,31,33,35,42,47,53,55H,13,16-24,27,30,32H2,1H3,(H,52,56,65)(H,57,62,64)/t33-,42?,47+/m1/s1
• InChIKey: KCNPRELMHUJZLW-BHNOPZLASA-N
• XLogP: 5.31
• TPSA: 180.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.04
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide?

The IUPAC name of (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide (CID 178081976) is (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide is C[C@H](CN[C@H](C(=O)Nc1ccc(-c2cnn(CC(=O)N3CCC(CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c2)cn1)c1ccccc1)c1ccc(C#N)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide?

The InChIKey is KCNPRELMHUJZLW-BHNOPZLASA-N. The full InChI is InChI=1S/C49H54FN11O4/c1-33(36-9-7-34(26-51)8-10-36)27-53-47(37-5-3-2-4-6-37)49(65)56-44-15-11-38(28-52-44)39-29-54-61(31-39)32-46(63)60-19-17-35(18-20-60)30-58-21-23-59(24-22-58)43-14-12-40(25-41(43)50)55-42-13-16-45(62)57-48(42)64/h2-12,14-15,25,28-29,31,33,35,42,47,53,55H,13,16-24,27,30,32H2,1H3,(H,52,56,65)(H,57,62,64)/t33-,42?,47+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide?

(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide has a molecular weight of 880.04 g/mol, XLogP of 5.31, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[1-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 178081976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).