tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate

C44H60N8O6S2 — CID 67852237

IUPACtert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C44H60N8O6S2/c1-44(2,3)58-42(57)47-31-18-21-52(22-19-31)41(56)50-35(25-30-14-8-5-9-15-30)39(54)49-36(26-32-27-45-28-46-32)40(55)48-34(24-29-12-6-4-7-13-29)37(53)20-23-59-43-51-33-16-10-11-17-38(33)60-43/h5,8-11,14-17,27-29,31,34-37,53H,4,6-7,12-13,18-26H2,1-3H3,(H,45,46)(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t34-,35-,36-,37-/m0/s1
InChIKeyXVGZIKGGMSMQLC-BQYLNSIHSA-N
MW861.15 g/mol
LogP6.36
Rot. Bonds17

About tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate (PubChem CID 67852237) has the molecular formula C44H60N8O6S2 and a molecular weight of 861.15 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
PubChem CID67852237
Molecular FormulaC44H60N8O6S2
Molecular Weight861.15 g/mol
Exact Mass860.41
IUPAC Nametert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C44H60N8O6S2/c1-44(2,3)58-42(57)47-31-18-21-52(22-19-31)41(56)50-35(25-30-14-8-5-9-15-30)39(54)49-36(26-32-27-45-28-46-32)40(55)48-34(24-29-12-6-4-7-13-29)37(53)20-23-59-43-51-33-16-10-11-17-38(33)60-43/h5,8-11,14-17,27-29,31,34-37,53H,4,6-7,12-13,18-26H2,1-3H3,(H,45,46)(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t34-,35-,36-,37-/m0/s1
InChIKeyXVGZIKGGMSMQLC-BQYLNSIHSA-N
XLogP6.36
TPSA190.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.15
LogP ≤ 56.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate (CID 67852237) is tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2nc3ccccc3s2)CC1.
What is the InChIKey of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?
The InChIKey is XVGZIKGGMSMQLC-BQYLNSIHSA-N. The full InChI is InChI=1S/C44H60N8O6S2/c1-44(2,3)58-42(57)47-31-18-21-52(22-19-31)41(56)50-35(25-30-14-8-5-9-15-30)39(54)49-36(26-32-27-45-28-46-32)40(55)48-34(24-29-12-6-4-7-13-29)37(53)20-23-59-43-51-33-16-10-11-17-38(33)60-43/h5,8-11,14-17,27-29,31,34-37,53H,4,6-7,12-13,18-26H2,1-3H3,(H,45,46)(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t34-,35-,36-,37-/m0/s1.
What are the key properties of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 861.15 g/mol, XLogP of 6.36, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67852237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).