N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide

C23H41N5O2 — CID 11400044

IUPACN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C23H41N5O2/c1-2-10-22(29)28-21(19-20-11-4-3-5-12-20)23(30)27-18-9-17-26-15-7-6-14-25-16-8-13-24/h3-5,11-12,21,25-26H,2,6-10,13-19,24H2,1H3,(H,27,30)(H,28,29)/t21-/m0/s1
InChIKeyVYJRBHHHDMICNS-NRFANRHFSA-N
MW419.61 g/mol
LogP1.33
Rot. Bonds18

About N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 11400044) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID11400044
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC NameN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C23H41N5O2/c1-2-10-22(29)28-21(19-20-11-4-3-5-12-20)23(30)27-18-9-17-26-15-7-6-14-25-16-8-13-24/h3-5,11-12,21,25-26H,2,6-10,13-19,24H2,1H3,(H,27,30)(H,28,29)/t21-/m0/s1
InChIKeyVYJRBHHHDMICNS-NRFANRHFSA-N
XLogP1.33
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide (CID 11400044) is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide is CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is VYJRBHHHDMICNS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-2-10-22(29)28-21(19-20-11-4-3-5-12-20)23(30)27-18-9-17-26-15-7-6-14-25-16-8-13-24/h3-5,11-12,21,25-26H,2,6-10,13-19,24H2,1H3,(H,27,30)(H,28,29)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide?
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 419.61 g/mol, XLogP of 1.33, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 11400044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).