(2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid

C23H40F3N3O4 — CID 20662190

IUPAC(2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid
SMILESNCCCN(C(=O)CCC1CCCCC1)C(=O)[C@@H](N)CC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H39N3O2.C2HF3O2/c22-14-7-15-24(20(25)13-12-17-8-3-1-4-9-17)21(26)19(23)16-18-10-5-2-6-11-18;3-2(4,5)1(6)7/h17-19H,1-16,22-23H2;(H,6,7)/t19-;/m0./s1
InChIKeyMMUZSEFHPAZGME-FYZYNONXSA-N
MW479.58 g/mol
LogP3.98
Rot. Bonds9

About (2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 20662190) has the molecular formula C23H40F3N3O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID20662190
Molecular FormulaC23H40F3N3O4
Molecular Weight479.58 g/mol
Exact Mass479.30
IUPAC Name(2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid
SMILESNCCCN(C(=O)CCC1CCCCC1)C(=O)[C@@H](N)CC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H39N3O2.C2HF3O2/c22-14-7-15-24(20(25)13-12-17-8-3-1-4-9-17)21(26)19(23)16-18-10-5-2-6-11-18;3-2(4,5)1(6)7/h17-19H,1-16,22-23H2;(H,6,7)/t19-;/m0./s1
InChIKeyMMUZSEFHPAZGME-FYZYNONXSA-N
XLogP3.98
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid (CID 20662190) is (2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid is NCCCN(C(=O)CCC1CCCCC1)C(=O)[C@@H](N)CC1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MMUZSEFHPAZGME-FYZYNONXSA-N. The full InChI is InChI=1S/C21H39N3O2.C2HF3O2/c22-14-7-15-24(20(25)13-12-17-8-3-1-4-9-17)21(26)19(23)16-18-10-5-2-6-11-18;3-2(4,5)1(6)7/h17-19H,1-16,22-23H2;(H,6,7)/t19-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 479.58 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-aminopropyl)-3-cyclohexyl-N-(3-cyclohexylpropanoyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20662190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).