tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate

C23H42N4O5 — CID 167274925

IUPACtert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate
SMILESCNCC(=O)N(C)CC(=O)N(C)C(CC1CCCCC1)C(=O)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H42N4O5/c1-23(2,3)32-21(30)16-26(6)22(31)18(13-17-11-9-8-10-12-17)27(7)20(29)15-25(5)19(28)14-24-4/h17-18,24H,8-16H2,1-7H3
InChIKeyHNLNGZRDUBISLP-UHFFFAOYSA-N
MW454.61 g/mol
LogP1.26
Rot. Bonds10

About tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate

tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate (PubChem CID 167274925) has the molecular formula C23H42N4O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate
PubChem CID167274925
Molecular FormulaC23H42N4O5
Molecular Weight454.61 g/mol
Exact Mass454.32
IUPAC Nametert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate
SMILESCNCC(=O)N(C)CC(=O)N(C)C(CC1CCCCC1)C(=O)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H42N4O5/c1-23(2,3)32-21(30)16-26(6)22(31)18(13-17-11-9-8-10-12-17)27(7)20(29)15-25(5)19(28)14-24-4/h17-18,24H,8-16H2,1-7H3
InChIKeyHNLNGZRDUBISLP-UHFFFAOYSA-N
XLogP1.26
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate (CID 167274925) is tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate is CNCC(=O)N(C)CC(=O)N(C)C(CC1CCCCC1)C(=O)N(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate?
The InChIKey is HNLNGZRDUBISLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O5/c1-23(2,3)32-21(30)16-26(6)22(31)18(13-17-11-9-8-10-12-17)27(7)20(29)15-25(5)19(28)14-24-4/h17-18,24H,8-16H2,1-7H3.
What are the key properties of tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate?
tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate has a molecular weight of 454.61 g/mol, XLogP of 1.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate is sourced from PubChem (CID 167274925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).