2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide

C41H67N3O3 — CID 143447702

IUPAC2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide
SMILESCCCCCCCCCCCCCCCCCCNCCC(=O)NC(Cc1ccccc1)C(=O)NCCOCCCc1ccccc1
InChIInChI=1S/C41H67N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-31-42-32-30-40(45)44-39(36-38-27-21-18-22-28-38)41(46)43-33-35-47-34-24-29-37-25-19-17-20-26-37/h17-22,25-28,39,42H,2-16,23-24,29-36H2,1H3,(H,43,46)(H,44,45)
InChIKeyDKSCVFDTLVKRSB-UHFFFAOYSA-N
MW650.01 g/mol
LogP8.72
Rot. Bonds31

About 2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide

2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide (PubChem CID 143447702) has the molecular formula C41H67N3O3 and a molecular weight of 650.01 g/mol. Its IUPAC name is 2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide
PubChem CID143447702
Molecular FormulaC41H67N3O3
Molecular Weight650.01 g/mol
Exact Mass649.52
IUPAC Name2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide
SMILESCCCCCCCCCCCCCCCCCCNCCC(=O)NC(Cc1ccccc1)C(=O)NCCOCCCc1ccccc1
InChIInChI=1S/C41H67N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-31-42-32-30-40(45)44-39(36-38-27-21-18-22-28-38)41(46)43-33-35-47-34-24-29-37-25-19-17-20-26-37/h17-22,25-28,39,42H,2-16,23-24,29-36H2,1H3,(H,43,46)(H,44,45)
InChIKeyDKSCVFDTLVKRSB-UHFFFAOYSA-N
XLogP8.72
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.01
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71069948
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
N-butyl-3-(3-phenylpropylamino)propanamide
CID 109012240
3-(pentylamino)-N-(2-phenylethyl)propanamide
CID 109024121
N-[2-[[2-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]heptanamide
CID 176965756
N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride
CID 11548353
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid
CID 59878907

Frequently Asked Questions

What is the IUPAC name of 2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide?
The IUPAC name of 2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide (CID 143447702) is 2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide.
What is the SMILES notation for 2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide?
The canonical SMILES for 2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide is CCCCCCCCCCCCCCCCCCNCCC(=O)NC(Cc1ccccc1)C(=O)NCCOCCCc1ccccc1.
What is the InChIKey of 2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide?
The InChIKey is DKSCVFDTLVKRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-31-42-32-30-40(45)44-39(36-38-27-21-18-22-28-38)41(46)43-33-35-47-34-24-29-37-25-19-17-20-26-37/h17-22,25-28,39,42H,2-16,23-24,29-36H2,1H3,(H,43,46)(H,44,45).
What are the key properties of 2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide?
2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide has a molecular weight of 650.01 g/mol, XLogP of 8.72, 31 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide is sourced from PubChem (CID 143447702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).