tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate

C34H61N7O6 — CID 24982160

IUPACtert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C34H61N7O6/c1-27-26-41(38-37-27)28(18-15-17-21-36-31(44)46-33(2,3)4)30(43)35-20-16-13-11-9-8-10-12-14-19-29(42)39-22-24-40(25-23-39)32(45)47-34(5,6)7/h26,28H,8-25H2,1-7H3,(H,35,43)(H,36,44)/t28-/m0/s1
InChIKeyQDSKAMXKMDNNMU-NDEPHWFRSA-N
MW663.91 g/mol
LogP5.53
Rot. Bonds18

About tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 24982160) has the molecular formula C34H61N7O6 and a molecular weight of 663.91 g/mol. Its IUPAC name is tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
PubChem CID24982160
Molecular FormulaC34H61N7O6
Molecular Weight663.91 g/mol
Exact Mass663.47
IUPAC Nametert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C34H61N7O6/c1-27-26-41(38-37-27)28(18-15-17-21-36-31(44)46-33(2,3)4)30(43)35-20-16-13-11-9-8-10-12-14-19-29(42)39-22-24-40(25-23-39)32(45)47-34(5,6)7/h26,28H,8-25H2,1-7H3,(H,35,43)(H,36,44)/t28-/m0/s1
InChIKeyQDSKAMXKMDNNMU-NDEPHWFRSA-N
XLogP5.53
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.91
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate (CID 24982160) is tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate is Cc1cn([C@@H](CCCCNC(=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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The InChIKey is QDSKAMXKMDNNMU-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H61N7O6/c1-27-26-41(38-37-27)28(18-15-17-21-36-31(44)46-33(2,3)4)30(43)35-20-16-13-11-9-8-10-12-14-19-29(42)39-22-24-40(25-23-39)32(45)47-34(5,6)7/h26,28H,8-25H2,1-7H3,(H,35,43)(H,36,44)/t28-/m0/s1.
What are the key properties of tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
tert-butyl 4-[11-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 663.91 g/mol, XLogP of 5.53, 18 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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyltriazol-1-yl)hexanoyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24982160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).