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

C46H56FN11O7S — CID 175690809

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

benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate (PubChem CID 175690809) has the molecular formula C46H56FN11O7S and a molecular weight of 926.09 g/mol. Its IUPAC name is benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-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-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate
• PubChem CID: 175690809
• Molecular Formula: C46H56FN11O7S
• Molecular Weight: 926.09 g/mol
• Exact Mass: 925.41
• IUPAC Name: benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C46H56FN11O7S/c1-56-37(19-28-9-10-28)32(20-52-56)42-35(47)21-51-45(55-42)53-30-11-13-31(14-12-30)57(46(64)65-26-29-7-3-2-4-8-29)25-41(61)49-18-6-5-17-48-23-40(60)50-22-38-33-24-58(44(63)34(33)27-66-38)36-15-16-39(59)54-43(36)62/h2-4,7-8,20-21,27-28,30-31,36,48H,5-6,9-19,22-26H2,1H3,(H,49,61)(H,50,60)(H,51,53,55)(H,54,59,62)
• InChIKey: GAPMIKNVOMKNII-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 221.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.09
LogP ≤ 5	3.96
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-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-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-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate (CID 175690809) is benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-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-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-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-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=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-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate?

The InChIKey is GAPMIKNVOMKNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56FN11O7S/c1-56-37(19-28-9-10-28)32(20-52-56)42-35(47)21-51-45(55-42)53-30-11-13-31(14-12-30)57(46(64)65-26-29-7-3-2-4-8-29)25-41(61)49-18-6-5-17-48-23-40(60)50-22-38-33-24-58(44(63)34(33)27-66-38)36-15-16-39(59)54-43(36)62/h2-4,7-8,20-21,27-28,30-31,36,48H,5-6,9-19,22-26H2,1H3,(H,49,61)(H,50,60)(H,51,53,55)(H,54,59,62).

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

benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate has a molecular weight of 926.09 g/mol, XLogP of 3.96, 20 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-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 175690809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).