(2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid

C27H37F3N4O4 — CID 157301993

IUPAC(2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@@H](C(=O)NCCCc1ccccc1)N(CCc1ccccc1)C(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N4O2.C2HF3O2/c26-17-8-7-15-23(25(31)28-18-9-14-21-10-3-1-4-11-21)29(24(30)20-27)19-16-22-12-5-2-6-13-22;3-2(4,5)1(6)7/h1-6,10-13,23H,7-9,14-20,26-27H2,(H,28,31);(H,6,7)/t23-;/m0./s1
InChIKeyBBZXKLZMFPJHFQ-BQAIUKQQSA-N
MW538.61 g/mol
LogP2.90
Rot. Bonds14

About (2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 157301993) has the molecular formula C27H37F3N4O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid
PubChem CID157301993
Molecular FormulaC27H37F3N4O4
Molecular Weight538.61 g/mol
Exact Mass538.28
IUPAC Name(2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@@H](C(=O)NCCCc1ccccc1)N(CCc1ccccc1)C(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N4O2.C2HF3O2/c26-17-8-7-15-23(25(31)28-18-9-14-21-10-3-1-4-11-21)29(24(30)20-27)19-16-22-12-5-2-6-13-22;3-2(4,5)1(6)7/h1-6,10-13,23H,7-9,14-20,26-27H2,(H,28,31);(H,6,7)/t23-;/m0./s1
InChIKeyBBZXKLZMFPJHFQ-BQAIUKQQSA-N
XLogP2.90
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 52.90
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

5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid
CID 23299307
3-phenylpropylurea;2,2,2-trifluoroacetic acid
CID 162337981
tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate
CID 86757003
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
2-[3-aminopropyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 81493917
(2S)-5-amino-2-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide
CID 20662234
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
N-butyl-2-[[2-(4-fluorophenyl)acetyl]-(2-phenylethyl)amino]butanamide
CID 132705262
(2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide
CID 159057017
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
2-[butanoyl(2-phenylethyl)amino]-N-propylbutanamide
CID 132650766
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid (CID 157301993) is (2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid is NCCCC[C@@H](C(=O)NCCCc1ccccc1)N(CCc1ccccc1)C(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BBZXKLZMFPJHFQ-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H36N4O2.C2HF3O2/c26-17-8-7-15-23(25(31)28-18-9-14-21-10-3-1-4-11-21)29(24(30)20-27)19-16-22-12-5-2-6-13-22;3-2(4,5)1(6)7/h1-6,10-13,23H,7-9,14-20,26-27H2,(H,28,31);(H,6,7)/t23-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid?
(2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.61 g/mol, XLogP of 2.90, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-(3-phenylpropyl)hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157301993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).