(5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid

C29H44F3N3O3 — CID 90238869

IUPAC(5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@H](N)C(=O)CCCCCCCCCCc1ccc2ccccc2c1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C27H43N3O.C2HF3O2/c28-20-12-11-16-26(30)27(31)17-8-6-4-2-1-3-5-7-13-23-19-18-22-14-9-10-15-24(22)25(23)21-29;3-2(4,5)1(6)7/h9-10,14-15,18-19,26H,1-8,11-13,16-17,20-21,28-30H2;(H,6,7)/t26-;/m0./s1
InChIKeyGUFXESFVKQWPTI-SNYZSRNZSA-N
MW539.68 g/mol
LogP6.01
Rot. Bonds17

About (5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid

(5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid (PubChem CID 90238869) has the molecular formula C29H44F3N3O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is (5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid
PubChem CID90238869
Molecular FormulaC29H44F3N3O3
Molecular Weight539.68 g/mol
Exact Mass539.33
IUPAC Name(5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@H](N)C(=O)CCCCCCCCCCc1ccc2ccccc2c1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C27H43N3O.C2HF3O2/c28-20-12-11-16-26(30)27(31)17-8-6-4-2-1-3-5-7-13-23-19-18-22-14-9-10-15-24(22)25(23)21-29;3-2(4,5)1(6)7/h9-10,14-15,18-19,26H,1-8,11-13,16-17,20-21,28-30H2;(H,6,7)/t26-;/m0./s1
InChIKeyGUFXESFVKQWPTI-SNYZSRNZSA-N
XLogP6.01
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 118513319
(2-pentylnaphthalen-1-yl)methanamine
CID 57296972
8-naphthalen-1-yloctan-1-amine
CID 100987116
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6,10-diamino-5-oxodecanoate
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CID 14542143
5-amino-2-[(2-amino-3-naphthalen-1-ylpropanoyl)-methylamino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid
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CID 157149323
2-amino-6-(1-benzofuran-3-yl)hexanoic acid
CID 112518542
(2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide
CID 54274325
(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 23630520
3-[7-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22905421

Frequently Asked Questions

What is the IUPAC name of (5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid (CID 90238869) is (5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid is NCCCC[C@H](N)C(=O)CCCCCCCCCCc1ccc2ccccc2c1CN.O=C(O)C(F)(F)F.
What is the InChIKey of (5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is GUFXESFVKQWPTI-SNYZSRNZSA-N. The full InChI is InChI=1S/C27H43N3O.C2HF3O2/c28-20-12-11-16-26(30)27(31)17-8-6-4-2-1-3-5-7-13-23-19-18-22-14-9-10-15-24(22)25(23)21-29;3-2(4,5)1(6)7/h9-10,14-15,18-19,26H,1-8,11-13,16-17,20-21,28-30H2;(H,6,7)/t26-;/m0./s1.
What are the key properties of (5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid?
(5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 539.68 g/mol, XLogP of 6.01, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90238869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).