tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate

C43H77N9O8 — CID 24983194

IUPACtert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCC[C@H](C)Cc1cn([C@@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C43H77N9O8/c1-12-32(2)30-33-31-52(49-48-33)34(22-21-25-45-37(46-38(55)58-41(3,4)5)47-39(56)59-42(6,7)8)36(54)44-24-20-18-16-14-13-15-17-19-23-35(53)50-26-28-51(29-27-50)40(57)60-43(9,10)11/h31-32,34H,12-30H2,1-11H3,(H,44,54)(H2,45,46,47,55,56)/t32-,34-/m0/s1
InChIKeyFHIJWWDEXOXMOX-TWJUONSBSA-N
MW848.14 g/mol
LogP7.30
Rot. Bonds20

About tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 24983194) has the molecular formula C43H77N9O8 and a molecular weight of 848.14 g/mol. Its IUPAC name is tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate
PubChem CID24983194
Molecular FormulaC43H77N9O8
Molecular Weight848.14 g/mol
Exact Mass847.59
IUPAC Nametert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCC[C@H](C)Cc1cn([C@@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C43H77N9O8/c1-12-32(2)30-33-31-52(49-48-33)34(22-21-25-45-37(46-38(55)58-41(3,4)5)47-39(56)59-42(6,7)8)36(54)44-24-20-18-16-14-13-15-17-19-23-35(53)50-26-28-51(29-27-50)40(57)60-43(9,10)11/h31-32,34H,12-30H2,1-11H3,(H,44,54)(H2,45,46,47,55,56)/t32-,34-/m0/s1
InChIKeyFHIJWWDEXOXMOX-TWJUONSBSA-N
XLogP7.30
TPSA198.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.14
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate (CID 24983194) is tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate is CC[C@H](C)Cc1cn([C@@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The InChIKey is FHIJWWDEXOXMOX-TWJUONSBSA-N. The full InChI is InChI=1S/C43H77N9O8/c1-12-32(2)30-33-31-52(49-48-33)34(22-21-25-45-37(46-38(55)58-41(3,4)5)47-39(56)59-42(6,7)8)36(54)44-24-20-18-16-14-13-15-17-19-23-35(53)50-26-28-51(29-27-50)40(57)60-43(9,10)11/h31-32,34H,12-30H2,1-11H3,(H,44,54)(H2,45,46,47,55,56)/t32-,34-/m0/s1.
What are the key properties of tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 848.14 g/mol, XLogP of 7.30, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[11-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]pentanoyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24983194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).