2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide

C22H34BrN3O3 — CID 56993772

IUPAC2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide
SMILESCCCCCNC(=O)C(NC(=O)[C@H](Br)Cc1ccccc1)C(=O)NCCCCC
InChIInChI=1S/C22H34BrN3O3/c1-3-5-10-14-24-21(28)19(22(29)25-15-11-6-4-2)26-20(27)18(23)16-17-12-8-7-9-13-17/h7-9,12-13,18-19H,3-6,10-11,14-16H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t18-/m1/s1
InChIKeySUDGVSAMLUHENX-GOSISDBHSA-N
MW468.44 g/mol
LogP3.09
Rot. Bonds14

About 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide

2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide (PubChem CID 56993772) has the molecular formula C22H34BrN3O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide.

Molecular Properties

Compound Name2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide
PubChem CID56993772
Molecular FormulaC22H34BrN3O3
Molecular Weight468.44 g/mol
Exact Mass467.18
IUPAC Name2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide
SMILESCCCCCNC(=O)C(NC(=O)[C@H](Br)Cc1ccccc1)C(=O)NCCCCC
InChIInChI=1S/C22H34BrN3O3/c1-3-5-10-14-24-21(28)19(22(29)25-15-11-6-4-2)26-20(27)18(23)16-17-12-8-7-9-13-17/h7-9,12-13,18-19H,3-6,10-11,14-16H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t18-/m1/s1
InChIKeySUDGVSAMLUHENX-GOSISDBHSA-N
XLogP3.09
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide
CID 57135847
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665778
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665779
1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 142665776
(2R)-2-benzyl-N-butyl-3-methylpentanamide
CID 155243987
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide?
The IUPAC name of 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide (CID 56993772) is 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide.
What is the SMILES notation for 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide?
The canonical SMILES for 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide is CCCCCNC(=O)C(NC(=O)[C@H](Br)Cc1ccccc1)C(=O)NCCCCC.
What is the InChIKey of 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide?
The InChIKey is SUDGVSAMLUHENX-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34BrN3O3/c1-3-5-10-14-24-21(28)19(22(29)25-15-11-6-4-2)26-20(27)18(23)16-17-12-8-7-9-13-17/h7-9,12-13,18-19H,3-6,10-11,14-16H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t18-/m1/s1.
What are the key properties of 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide?
2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide has a molecular weight of 468.44 g/mol, XLogP of 3.09, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide is sourced from PubChem (CID 56993772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).