tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C57H63ClF2N6O11S2 — CID 167470008

IUPACtert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)COc1c(C(=O)OC(C)(C)C)sc(-c2cccc(N[C@H]3CCN(S(=O)(=O)Cc4cccc(NC(=O)N5CCC(c6ccc7c8c(cccc68)C(=O)N7C6CCC(=O)NC6=O)C(F)(F)C5)c4)C(C)(C)C3)c2)c1Cl
InChIInChI=1S/C57H63ClF2N6O11S2/c1-54(2,3)76-44(68)29-75-47-46(58)48(78-49(47)52(71)77-55(4,5)6)33-13-10-15-35(27-33)61-36-22-25-65(56(7,8)28-36)79(73,74)30-32-12-9-14-34(26-32)62-53(72)64-24-23-40(57(59,60)31-64)37-18-19-41-45-38(37)16-11-17-39(45)51(70)66(41)42-20-21-43(67)63-50(42)69/h9-19,26-27,36,40,42,61H,20-25,28-31H2,1-8H3,(H,62,72)(H,63,67,69)/t36-,40?,42?/m0/s1
InChIKeyWLQXMGVWDWSWLN-SVPNFNMOSA-N
MW1145.74 g/mol
LogP10.50
Rot. Bonds13

About tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 167470008) has the molecular formula C57H63ClF2N6O11S2 and a molecular weight of 1145.74 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID167470008
Molecular FormulaC57H63ClF2N6O11S2
Molecular Weight1145.74 g/mol
Exact Mass1144.37
IUPAC Nametert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)COc1c(C(=O)OC(C)(C)C)sc(-c2cccc(N[C@H]3CCN(S(=O)(=O)Cc4cccc(NC(=O)N5CCC(c6ccc7c8c(cccc68)C(=O)N7C6CCC(=O)NC6=O)C(F)(F)C5)c4)C(C)(C)C3)c2)c1Cl
InChIInChI=1S/C57H63ClF2N6O11S2/c1-54(2,3)76-44(68)29-75-47-46(58)48(78-49(47)52(71)77-55(4,5)6)33-13-10-15-35(27-33)61-36-22-25-65(56(7,8)28-36)79(73,74)30-32-12-9-14-34(26-32)62-53(72)64-24-23-40(57(59,60)31-64)37-18-19-41-45-38(37)16-11-17-39(45)51(70)66(41)42-20-21-43(67)63-50(42)69/h9-19,26-27,36,40,42,61H,20-25,28-31H2,1-8H3,(H,62,72)(H,63,67,69)/t36-,40?,42?/m0/s1
InChIKeyWLQXMGVWDWSWLN-SVPNFNMOSA-N
XLogP10.50
TPSA210.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.74
LogP ≤ 510.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 167470008) is tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is CC(C)(C)OC(=O)COc1c(C(=O)OC(C)(C)C)sc(-c2cccc(N[C@H]3CCN(S(=O)(=O)Cc4cccc(NC(=O)N5CCC(c6ccc7c8c(cccc68)C(=O)N7C6CCC(=O)NC6=O)C(F)(F)C5)c4)C(C)(C)C3)c2)c1Cl.
What is the InChIKey of tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is WLQXMGVWDWSWLN-SVPNFNMOSA-N. The full InChI is InChI=1S/C57H63ClF2N6O11S2/c1-54(2,3)76-44(68)29-75-47-46(58)48(78-49(47)52(71)77-55(4,5)6)33-13-10-15-35(27-33)61-36-22-25-65(56(7,8)28-36)79(73,74)30-32-12-9-14-34(26-32)62-53(72)64-24-23-40(57(59,60)31-64)37-18-19-41-45-38(37)16-11-17-39(45)51(70)66(41)42-20-21-43(67)63-50(42)69/h9-19,26-27,36,40,42,61H,20-25,28-31H2,1-8H3,(H,62,72)(H,63,67,69)/t36-,40?,42?/m0/s1.
What are the key properties of tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 1145.74 g/mol, XLogP of 10.50, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 167470008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).