tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate

C25H43N5O7 — CID 121481615

IUPACtert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate
SMILESC=CC(=O)NCCCCCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43N5O7/c1-9-19(31)26-14-12-10-11-13-20(32)27-15(2)21(33)28-16(3)22(34)29-17(4)23(35)30-18(5)24(36)37-25(6,7)8/h9,15-18H,1,10-14H2,2-8H3,(H,26,31)(H,27,32)(H,28,33)(H,29,34)(H,30,35)
InChIKeyBWVSIVUDEVWWGZ-UHFFFAOYSA-N
MW525.65 g/mol
LogP0.21
Rot. Bonds15

About tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate

tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate (PubChem CID 121481615) has the molecular formula C25H43N5O7 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate
PubChem CID121481615
Molecular FormulaC25H43N5O7
Molecular Weight525.65 g/mol
Exact Mass525.32
IUPAC Nametert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate
SMILESC=CC(=O)NCCCCCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43N5O7/c1-9-19(31)26-14-12-10-11-13-20(32)27-15(2)21(33)28-16(3)22(34)29-17(4)23(35)30-18(5)24(36)37-25(6,7)8/h9,15-18H,1,10-14H2,2-8H3,(H,26,31)(H,27,32)(H,28,33)(H,29,34)(H,30,35)
InChIKeyBWVSIVUDEVWWGZ-UHFFFAOYSA-N
XLogP0.21
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate?
The IUPAC name of tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate (CID 121481615) is tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate is C=CC(=O)NCCCCCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate?
The InChIKey is BWVSIVUDEVWWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O7/c1-9-19(31)26-14-12-10-11-13-20(32)27-15(2)21(33)28-16(3)22(34)29-17(4)23(35)30-18(5)24(36)37-25(6,7)8/h9,15-18H,1,10-14H2,2-8H3,(H,26,31)(H,27,32)(H,28,33)(H,29,34)(H,30,35).
What are the key properties of tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate?
tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate has a molecular weight of 525.65 g/mol, XLogP of 0.21, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate is sourced from PubChem (CID 121481615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).