benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate

C47H58FN11O7S — CID 175690285

About benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate

benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate (PubChem CID 175690285) has the molecular formula C47H58FN11O7S and a molecular weight of 940.12 g/mol. Its IUPAC name is benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate
• PubChem CID: 175690285
• Molecular Formula: C47H58FN11O7S
• Molecular Weight: 940.12 g/mol
• Exact Mass: 939.42
• IUPAC Name: benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C47H58FN11O7S/c1-57-38(20-29-10-11-29)35(23-53-57)42-36(48)24-52-46(56-42)54-32-12-14-33(15-13-32)58(47(65)66-28-30-8-4-2-5-9-30)27-41(62)50-19-7-3-6-18-49-25-40(61)51-22-34-21-31-26-59(45(64)43(31)67-34)37-16-17-39(60)55-44(37)63/h2,4-5,8-9,21,23-24,29,32-33,37,49H,3,6-7,10-20,22,25-28H2,1H3,(H,50,62)(H,51,61)(H,52,54,56)(H,55,60,63)
• InChIKey: GZXQJNGRMNLIJG-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 221.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.12
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate (CID 175690285) is benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1.

What is the InChIKey of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate?

The InChIKey is GZXQJNGRMNLIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58FN11O7S/c1-57-38(20-29-10-11-29)35(23-53-57)42-36(48)24-52-46(56-42)54-32-12-14-33(15-13-32)58(47(65)66-28-30-8-4-2-5-9-30)27-41(62)50-19-7-3-6-18-49-25-40(61)51-22-34-21-31-26-59(45(64)43(31)67-34)37-16-17-39(60)55-44(37)63/h2,4-5,8-9,21,23-24,29,32-33,37,49H,3,6-7,10-20,22,25-28H2,1H3,(H,50,62)(H,51,61)(H,52,54,56)(H,55,60,63).

What are the key properties of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate?

benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate has a molecular weight of 940.12 g/mol, XLogP of 4.35, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 175690285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).