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[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate

C47H58FN11O7S — CID 175690692

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[3,4-c]pyrrol-3-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[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate (PubChem CID 175690692) 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[3,4-c]pyrrol-3-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[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate
• PubChem CID: 175690692
• 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[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C47H58FN11O7S/c1-57-38(20-29-10-11-29)33(21-53-57)43-36(48)22-52-46(56-43)54-31-12-14-32(15-13-31)58(47(65)66-27-30-8-4-2-5-9-30)26-42(62)50-19-7-3-6-18-49-24-41(61)51-23-39-34-25-59(45(64)35(34)28-67-39)37-16-17-40(60)55-44(37)63/h2,4-5,8-9,21-22,28-29,31-32,37,49H,3,6-7,10-20,23-27H2,1H3,(H,50,62)(H,51,61)(H,52,54,56)(H,55,60,63)
• InChIKey: GPOBBOQCCPRDKU-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[3,4-c]pyrrol-3-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[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate (CID 175690692) 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[3,4-c]pyrrol-3-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[3,4-c]pyrrol-3-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[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)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[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate?

The InChIKey is GPOBBOQCCPRDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58FN11O7S/c1-57-38(20-29-10-11-29)33(21-53-57)43-36(48)22-52-46(56-43)54-31-12-14-32(15-13-31)58(47(65)66-27-30-8-4-2-5-9-30)26-42(62)50-19-7-3-6-18-49-24-41(61)51-23-39-34-25-59(45(64)35(34)28-67-39)37-16-17-40(60)55-44(37)63/h2,4-5,8-9,21-22,28-29,31-32,37,49H,3,6-7,10-20,23-27H2,1H3,(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[3,4-c]pyrrol-3-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[3,4-c]pyrrol-3-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[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 175690692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).