tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate

C24H42N6O6 — CID 73231097

IUPACtert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate
SMILESCC(O)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C24H42N6O6/c1-17(31)19(20(32)28-12-14-29(15-13-28)22(34)36-24(5,6)7)30-16-18(26-27-30)10-8-9-11-25-21(33)35-23(2,3)4/h16-17,19,31H,8-15H2,1-7H3,(H,25,33)
InChIKeyCUMAWSXJYHOBBY-UHFFFAOYSA-N
MW510.64 g/mol
LogP2.13
Rot. Bonds8

About tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate (PubChem CID 73231097) has the molecular formula C24H42N6O6 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate
PubChem CID73231097
Molecular FormulaC24H42N6O6
Molecular Weight510.64 g/mol
Exact Mass510.32
IUPAC Nametert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate
SMILESCC(O)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C24H42N6O6/c1-17(31)19(20(32)28-12-14-29(15-13-28)22(34)36-24(5,6)7)30-16-18(26-27-30)10-8-9-11-25-21(33)35-23(2,3)4/h16-17,19,31H,8-15H2,1-7H3,(H,25,33)
InChIKeyCUMAWSXJYHOBBY-UHFFFAOYSA-N
XLogP2.13
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.13
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-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate (CID 73231097) is tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate is CC(O)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCNC(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate?
The InChIKey is CUMAWSXJYHOBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O6/c1-17(31)19(20(32)28-12-14-29(15-13-28)22(34)36-24(5,6)7)30-16-18(26-27-30)10-8-9-11-25-21(33)35-23(2,3)4/h16-17,19,31H,8-15H2,1-7H3,(H,25,33).
What are the key properties of tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-hydroxy-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 73231097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).