2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate

C28H46F3N3O5Si — CID 10984782

IUPAC2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)N[C@@H](C)[C@H](CC=C)C(=O)OCC[Si](C)(C)C)[C@H](C)NC(=O)[C@@H](CC=C)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C28H46F3N3O5Si/c1-10-13-21(18(4)32-25(36)22(14-11-2)19(5)34-27(38)28(29,30)31)24(35)33-20(6)23(15-12-3)26(37)39-16-17-40(7,8)9/h10-12,18-23H,1-3,13-17H2,4-9H3,(H,32,36)(H,33,35)(H,34,38)/t18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyJJFYNNRJARJXOB-LLINQDLYSA-N
MW589.77 g/mol
LogP4.52
Rot. Bonds18

About 2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate

2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate (PubChem CID 10984782) has the molecular formula C28H46F3N3O5Si and a molecular weight of 589.77 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate
PubChem CID10984782
Molecular FormulaC28H46F3N3O5Si
Molecular Weight589.77 g/mol
Exact Mass589.32
IUPAC Name2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)N[C@@H](C)[C@H](CC=C)C(=O)OCC[Si](C)(C)C)[C@H](C)NC(=O)[C@@H](CC=C)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C28H46F3N3O5Si/c1-10-13-21(18(4)32-25(36)22(14-11-2)19(5)34-27(38)28(29,30)31)24(35)33-20(6)23(15-12-3)26(37)39-16-17-40(7,8)9/h10-12,18-23H,1-3,13-17H2,4-9H3,(H,32,36)(H,33,35)(H,34,38)/t18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyJJFYNNRJARJXOB-LLINQDLYSA-N
XLogP4.52
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.77
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate?
The IUPAC name of 2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate (CID 10984782) is 2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate is C=CC[C@H](C(=O)N[C@@H](C)[C@H](CC=C)C(=O)OCC[Si](C)(C)C)[C@H](C)NC(=O)[C@@H](CC=C)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of 2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate?
The InChIKey is JJFYNNRJARJXOB-LLINQDLYSA-N. The full InChI is InChI=1S/C28H46F3N3O5Si/c1-10-13-21(18(4)32-25(36)22(14-11-2)19(5)34-27(38)28(29,30)31)24(35)33-20(6)23(15-12-3)26(37)39-16-17-40(7,8)9/h10-12,18-23H,1-3,13-17H2,4-9H3,(H,32,36)(H,33,35)(H,34,38)/t18-,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate?
2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate has a molecular weight of 589.77 g/mol, XLogP of 4.52, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[[(2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoyl]amino]ethyl]pent-4-enoate is sourced from PubChem (CID 10984782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).