(2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid

C23H42F3N3O3 — CID 70293263

IUPAC(2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC1CCCCC1)C(=O)N(CCCN)CCCC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H41N3O.C2HF3O2/c1-18(23-20-13-6-3-7-14-20)21(25)24(17-9-15-22)16-8-12-19-10-4-2-5-11-19;3-2(4,5)1(6)7/h18-20,23H,2-17,22H2,1H3;(H,6,7)/t18-;/m0./s1
InChIKeyUMJSTQNKRCTDPW-FERBBOLQSA-N
MW465.60 g/mol
LogP4.47
Rot. Bonds10

About (2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 70293263) has the molecular formula C23H42F3N3O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is (2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID70293263
Molecular FormulaC23H42F3N3O3
Molecular Weight465.60 g/mol
Exact Mass465.32
IUPAC Name(2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC1CCCCC1)C(=O)N(CCCN)CCCC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H41N3O.C2HF3O2/c1-18(23-20-13-6-3-7-14-20)21(25)24(17-9-15-22)16-8-12-19-10-4-2-5-11-19;3-2(4,5)1(6)7/h18-20,23H,2-17,22H2,1H3;(H,6,7)/t18-;/m0./s1
InChIKeyUMJSTQNKRCTDPW-FERBBOLQSA-N
XLogP4.47
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 20662190
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CID 23299294
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CID 67190913
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CID 67205424
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CID 70293260
CID 70293260
CID 70896363
CID 70896363
CID 90424060
CID 90424060
CID 90424489
CID 90424489
CID 161348246
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CID 175870134
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CID 49788726
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CID 79262708

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid (CID 70293263) is (2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid is C[C@H](NC1CCCCC1)C(=O)N(CCCN)CCCC1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMJSTQNKRCTDPW-FERBBOLQSA-N. The full InChI is InChI=1S/C21H41N3O.C2HF3O2/c1-18(23-20-13-6-3-7-14-20)21(25)24(17-9-15-22)16-8-12-19-10-4-2-5-11-19;3-2(4,5)1(6)7/h18-20,23H,2-17,22H2,1H3;(H,6,7)/t18-;/m0./s1.
What are the key properties of (2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 465.60 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-aminopropyl)-2-(cyclohexylamino)-N-(3-cyclohexylpropyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70293263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).