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

C35H63N7O7 — CID 24978569

IUPACtert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1
InChIInChI=1S/C35H63N7O7/c1-34(2,3)48-32(46)37-21-16-14-17-29(42-27-28(19-26-43)38-39-42)31(45)36-20-15-12-10-8-7-9-11-13-18-30(44)40-22-24-41(25-23-40)33(47)49-35(4,5)6/h27,29,43H,7-26H2,1-6H3,(H,36,45)(H,37,46)/t29-/m0/s1
InChIKeyQTAKABGSZRMEQW-LJAQVGFWSA-N
MW693.93 g/mol
LogP4.76
Rot. Bonds20

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

tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 24978569) has the molecular formula C35H63N7O7 and a molecular weight of 693.93 g/mol. Its IUPAC name is tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
PubChem CID24978569
Molecular FormulaC35H63N7O7
Molecular Weight693.93 g/mol
Exact Mass693.48
IUPAC Nametert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1
InChIInChI=1S/C35H63N7O7/c1-34(2,3)48-32(46)37-21-16-14-17-29(42-27-28(19-26-43)38-39-42)31(45)36-20-15-12-10-8-7-9-11-13-18-30(44)40-22-24-41(25-23-40)33(47)49-35(4,5)6/h27,29,43H,7-26H2,1-6H3,(H,36,45)(H,37,46)/t29-/m0/s1
InChIKeyQTAKABGSZRMEQW-LJAQVGFWSA-N
XLogP4.76
TPSA168.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.93
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate (CID 24978569) is tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1.
What is the InChIKey of tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The InChIKey is QTAKABGSZRMEQW-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H63N7O7/c1-34(2,3)48-32(46)37-21-16-14-17-29(42-27-28(19-26-43)38-39-42)31(45)36-20-15-12-10-8-7-9-11-13-18-30(44)40-22-24-41(25-23-40)33(47)49-35(4,5)6/h27,29,43H,7-26H2,1-6H3,(H,36,45)(H,37,46)/t29-/m0/s1.
What are the key properties of tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 693.93 g/mol, XLogP of 4.76, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24978569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).