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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate

C46H54FN11O8S — CID 175690805

IUPACbenzyl 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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate
SMILESCn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)NCc4scc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C46H54FN11O8S/c1-56-35(19-27-9-10-27)31(20-52-56)41-33(47)21-51-45(55-41)53-29-11-13-30(14-12-29)57(46(65)66-25-28-7-3-2-4-8-28)24-39(61)49-18-6-5-17-48-23-38(60)50-22-36-40-32(26-67-36)43(63)58(44(40)64)34-15-16-37(59)54-42(34)62/h2-4,7-8,20-21,26-27,29-30,34,48H,5-6,9-19,22-25H2,1H3,(H,49,61)(H,50,60)(H,51,53,55)(H,54,59,62)
InChIKeyDZUIXCYHBXEBRI-UHFFFAOYSA-N
MW940.07 g/mol
LogP3.60
Rot. Bonds20

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)-4,6-dioxothieno[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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate (PubChem CID 175690805) has the molecular formula C46H54FN11O8S and a molecular weight of 940.07 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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl 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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate
PubChem CID175690805
Molecular FormulaC46H54FN11O8S
Molecular Weight940.07 g/mol
Exact Mass939.39
IUPAC Namebenzyl 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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate
SMILESCn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)NCc4scc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C46H54FN11O8S/c1-56-35(19-27-9-10-27)31(20-52-56)41-33(47)21-51-45(55-41)53-29-11-13-30(14-12-29)57(46(65)66-25-28-7-3-2-4-8-28)24-39(61)49-18-6-5-17-48-23-38(60)50-22-36-40-32(26-67-36)43(63)58(44(40)64)34-15-16-37(59)54-42(34)62/h2-4,7-8,20-21,26-27,29-30,34,48H,5-6,9-19,22-25H2,1H3,(H,49,61)(H,50,60)(H,51,53,55)(H,54,59,62)
InChIKeyDZUIXCYHBXEBRI-UHFFFAOYSA-N
XLogP3.60
TPSA238.95 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.07
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate with MolForge

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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)-4,6-dioxothieno[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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate (CID 175690805) 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)-4,6-dioxothieno[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)-4,6-dioxothieno[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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)NCc4scc5c4C(=O)N(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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate?
The InChIKey is DZUIXCYHBXEBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54FN11O8S/c1-56-35(19-27-9-10-27)31(20-52-56)41-33(47)21-51-45(55-41)53-29-11-13-30(14-12-29)57(46(65)66-25-28-7-3-2-4-8-28)24-39(61)49-18-6-5-17-48-23-38(60)50-22-36-40-32(26-67-36)43(63)58(44(40)64)34-15-16-37(59)54-42(34)62/h2-4,7-8,20-21,26-27,29-30,34,48H,5-6,9-19,22-25H2,1H3,(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)-4,6-dioxothieno[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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate has a molecular weight of 940.07 g/mol, XLogP of 3.60, 20 rotatable bonds, 5 hydrogen bond donors, and 15 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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 175690805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).