tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate

C38H69N7O6 — CID 24978597

IUPACtert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C38H69N7O6/c1-9-30(2)33(45-29-31(41-42-45)21-17-16-20-24-40-35(48)50-37(3,4)5)34(47)39-23-19-15-13-11-10-12-14-18-22-32(46)43-25-27-44(28-26-43)36(49)51-38(6,7)8/h29-30,33H,9-28H2,1-8H3,(H,39,47)(H,40,48)/t30-,33-/m0/s1
InChIKeyCSGGPESKPAAKIP-DITALETJSA-N
MW720.01 g/mol
LogP6.81
Rot. Bonds21

About tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 24978597) has the molecular formula C38H69N7O6 and a molecular weight of 720.01 g/mol. Its IUPAC name is tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate
PubChem CID24978597
Molecular FormulaC38H69N7O6
Molecular Weight720.01 g/mol
Exact Mass719.53
IUPAC Nametert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C38H69N7O6/c1-9-30(2)33(45-29-31(41-42-45)21-17-16-20-24-40-35(48)50-37(3,4)5)34(47)39-23-19-15-13-11-10-12-14-18-22-32(46)43-25-27-44(28-26-43)36(49)51-38(6,7)8/h29-30,33H,9-28H2,1-8H3,(H,39,47)(H,40,48)/t30-,33-/m0/s1
InChIKeyCSGGPESKPAAKIP-DITALETJSA-N
XLogP6.81
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.01
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate (CID 24978597) is tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate is CC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCCNC(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The InChIKey is CSGGPESKPAAKIP-DITALETJSA-N. The full InChI is InChI=1S/C38H69N7O6/c1-9-30(2)33(45-29-31(41-42-45)21-17-16-20-24-40-35(48)50-37(3,4)5)34(47)39-23-19-15-13-11-10-12-14-18-22-32(46)43-25-27-44(28-26-43)36(49)51-38(6,7)8/h29-30,33H,9-28H2,1-8H3,(H,39,47)(H,40,48)/t30-,33-/m0/s1.
What are the key properties of tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 720.01 g/mol, XLogP of 6.81, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[11-[[(2S,3S)-3-methyl-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24978597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).