[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid

C27H43F3N2O5 — CID 91148601

IUPAC[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
SMILESCCCCC[C@H](N)C(=O)NCC(C)(C)CC(=O)Oc1c(C(C)C)cccc1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H42N2O3.C2HF3O2/c1-8-9-10-14-21(26)24(29)27-16-25(6,7)15-22(28)30-23-19(17(2)3)12-11-13-20(23)18(4)5;3-2(4,5)1(6)7/h11-13,17-18,21H,8-10,14-16,26H2,1-7H3,(H,27,29);(H,6,7)/t21-;/m0./s1
InChIKeyUKLNFSIQMKEQBY-BOXHHOBZSA-N
MW532.64 g/mol
LogP5.91
Rot. Bonds12

About [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid

[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 91148601) has the molecular formula C27H43F3N2O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID91148601
Molecular FormulaC27H43F3N2O5
Molecular Weight532.64 g/mol
Exact Mass532.31
IUPAC Name[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
SMILESCCCCC[C@H](N)C(=O)NCC(C)(C)CC(=O)Oc1c(C(C)C)cccc1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H42N2O3.C2HF3O2/c1-8-9-10-14-21(26)24(29)27-16-25(6,7)15-22(28)30-23-19(17(2)3)12-11-13-20(23)18(4)5;3-2(4,5)1(6)7/h11-13,17-18,21H,8-10,14-16,26H2,1-7H3,(H,27,29);(H,6,7)/t21-;/m0./s1
InChIKeyUKLNFSIQMKEQBY-BOXHHOBZSA-N
XLogP5.91
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid (CID 91148601) is [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid is CCCCC[C@H](N)C(=O)NCC(C)(C)CC(=O)Oc1c(C(C)C)cccc1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is UKLNFSIQMKEQBY-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H42N2O3.C2HF3O2/c1-8-9-10-14-21(26)24(29)27-16-25(6,7)15-22(28)30-23-19(17(2)3)12-11-13-20(23)18(4)5;3-2(4,5)1(6)7/h11-13,17-18,21H,8-10,14-16,26H2,1-7H3,(H,27,29);(H,6,7)/t21-;/m0./s1.
What are the key properties of [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid?
[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 532.64 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91148601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).