2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C48H54F2N10O11 — CID 167041514

About 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 167041514) has the molecular formula C48H54F2N10O11 and a molecular weight of 985.01 g/mol. Its IUPAC name is 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 167041514
• Molecular Formula: C48H54F2N10O11
• Molecular Weight: 985.01 g/mol
• Exact Mass: 984.39
• IUPAC Name: 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: C=N/C(=C\C(=C/C)c1nc(C(=O)Nc2cn(-c3ccc(C(=O)NCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2C(F)F)co1)NCC1CC1
• InChI: InChI=1S/C48H54F2N10O11/c1-3-30(25-38(51-2)54-26-29-7-8-29)46-56-36(28-71-46)44(63)55-35-27-59(58-41(35)42(49)50)32-11-9-31(10-12-32)43(62)53-16-18-68-20-22-70-24-23-69-21-19-67-17-15-52-34-6-4-5-33-40(34)48(66)60(47(33)65)37-13-14-39(61)57-45(37)64/h3-6,9-12,25,27-29,37,42,52,54H,2,7-8,13-24,26H2,1H3,(H,53,62)(H,55,63)(H,57,61,64)/b30-3+,38-25+
• InChIKey: VFUWKZIHZFFCCT-LOXQIKCASA-N
• XLogP: 4.30
• TPSA: 258.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.01
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 167041514) is 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is C=N/C(=C\C(=C/C)c1nc(C(=O)Nc2cn(-c3ccc(C(=O)NCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2C(F)F)co1)NCC1CC1.

What is the InChIKey of 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is VFUWKZIHZFFCCT-LOXQIKCASA-N. The full InChI is InChI=1S/C48H54F2N10O11/c1-3-30(25-38(51-2)54-26-29-7-8-29)46-56-36(28-71-46)44(63)55-35-27-59(58-41(35)42(49)50)32-11-9-31(10-12-32)43(62)53-16-18-68-20-22-70-24-23-69-21-19-67-17-15-52-34-6-4-5-33-40(34)48(66)60(47(33)65)37-13-14-39(61)57-45(37)64/h3-6,9-12,25,27-29,37,42,52,54H,2,7-8,13-24,26H2,1H3,(H,53,62)(H,55,63)(H,57,61,64)/b30-3+,38-25+.

What are the key properties of 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 985.01 g/mol, XLogP of 4.30, 28 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z,3E)-1-(cyclopropylmethylamino)-1-(methylideneamino)penta-1,3-dien-3-yl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 167041514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).