tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate

C60H72N10O6 — CID 145189502

IUPACtert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4C[C@@H](NC(=O)OC(C)(C)C)CC(c5ccc6c(c5)cc(-c5nc7cc(C(=O)N8C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]8C)ccc7n5C)n6CC)[C@H]4C)ccc3n2C)cc2ccccc21
InChIInChI=1S/C60H72N10O6/c1-13-67-47-18-16-15-17-38(47)30-51(67)53-63-46-29-40(22-26-50(46)65(53)11)56(72)70-34-43(62-58(74)76-60(8,9)10)32-44(36(70)4)37-20-24-48-41(27-37)31-52(68(48)14-2)54-64-45-28-39(21-25-49(45)66(54)12)55(71)69-33-42(23-19-35(69)3)61-57(73)75-59(5,6)7/h15-18,20-22,24-31,35-36,42-44H,13-14,19,23,32-34H2,1-12H3,(H,61,73)(H,62,74)/t35-,36+,42+,43-,44?/m0/s1
InChIKeyVXVMJHALJPENFJ-VISTVOLQSA-N
MW1029.30 g/mol
LogP11.17
Rot. Bonds9

About tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate (PubChem CID 145189502) has the molecular formula C60H72N10O6 and a molecular weight of 1029.30 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate
PubChem CID145189502
Molecular FormulaC60H72N10O6
Molecular Weight1029.30 g/mol
Exact Mass1028.56
IUPAC Nametert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4C[C@@H](NC(=O)OC(C)(C)C)CC(c5ccc6c(c5)cc(-c5nc7cc(C(=O)N8C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]8C)ccc7n5C)n6CC)[C@H]4C)ccc3n2C)cc2ccccc21
InChIInChI=1S/C60H72N10O6/c1-13-67-47-18-16-15-17-38(47)30-51(67)53-63-46-29-40(22-26-50(46)65(53)11)56(72)70-34-43(62-58(74)76-60(8,9)10)32-44(36(70)4)37-20-24-48-41(27-37)31-52(68(48)14-2)54-64-45-28-39(21-25-49(45)66(54)12)55(71)69-33-42(23-19-35(69)3)61-57(73)75-59(5,6)7/h15-18,20-22,24-31,35-36,42-44H,13-14,19,23,32-34H2,1-12H3,(H,61,73)(H,62,74)/t35-,36+,42+,43-,44?/m0/s1
InChIKeyVXVMJHALJPENFJ-VISTVOLQSA-N
XLogP11.17
TPSA162.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.30
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate (CID 145189502) is tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate is CCn1c(-c2nc3cc(C(=O)N4C[C@@H](NC(=O)OC(C)(C)C)CC(c5ccc6c(c5)cc(-c5nc7cc(C(=O)N8C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]8C)ccc7n5C)n6CC)[C@H]4C)ccc3n2C)cc2ccccc21.
What is the InChIKey of tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate?
The InChIKey is VXVMJHALJPENFJ-VISTVOLQSA-N. The full InChI is InChI=1S/C60H72N10O6/c1-13-67-47-18-16-15-17-38(47)30-51(67)53-63-46-29-40(22-26-50(46)65(53)11)56(72)70-34-43(62-58(74)76-60(8,9)10)32-44(36(70)4)37-20-24-48-41(27-37)31-52(68(48)14-2)54-64-45-28-39(21-25-49(45)66(54)12)55(71)69-33-42(23-19-35(69)3)61-57(73)75-59(5,6)7/h15-18,20-22,24-31,35-36,42-44H,13-14,19,23,32-34H2,1-12H3,(H,61,73)(H,62,74)/t35-,36+,42+,43-,44?/m0/s1.
What are the key properties of tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate has a molecular weight of 1029.30 g/mol, XLogP of 11.17, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-1-[2-[1-ethyl-5-[(2R,5S)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 145189502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).