methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate

C26H45F3N4O6 — CID 59573768

IUPACmethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)C(F)(F)F)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C26H45F3N4O6/c1-11-16(6)20(31-25(38)26(27,28)29)23(36)32(8)17(7)22(35)33(9)19(13-15(4)5)21(34)30-18(12-14(2)3)24(37)39-10/h14-20H,11-13H2,1-10H3,(H,30,34)(H,31,38)/t16-,17-,18-,19-,20+/m0/s1
InChIKeyOYLFJASKHOFSDE-VYJAJWGXSA-N
MW566.66 g/mol
LogP2.50
Rot. Bonds14

About methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate (PubChem CID 59573768) has the molecular formula C26H45F3N4O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
PubChem CID59573768
Molecular FormulaC26H45F3N4O6
Molecular Weight566.66 g/mol
Exact Mass566.33
IUPAC Namemethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)C(F)(F)F)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C26H45F3N4O6/c1-11-16(6)20(31-25(38)26(27,28)29)23(36)32(8)17(7)22(35)33(9)19(13-15(4)5)21(34)30-18(12-14(2)3)24(37)39-10/h14-20H,11-13H2,1-10H3,(H,30,34)(H,31,38)/t16-,17-,18-,19-,20+/m0/s1
InChIKeyOYLFJASKHOFSDE-VYJAJWGXSA-N
XLogP2.50
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate (CID 59573768) is methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate is CC[C@H](C)[C@@H](NC(=O)C(F)(F)F)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is OYLFJASKHOFSDE-VYJAJWGXSA-N. The full InChI is InChI=1S/C26H45F3N4O6/c1-11-16(6)20(31-25(38)26(27,28)29)23(36)32(8)17(7)22(35)33(9)19(13-15(4)5)21(34)30-18(12-14(2)3)24(37)39-10/h14-20H,11-13H2,1-10H3,(H,30,34)(H,31,38)/t16-,17-,18-,19-,20+/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 566.66 g/mol, XLogP of 2.50, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 59573768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).