N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide

C25H47N5O3 — CID 90838981

IUPACN-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide
SMILESCCC=CCCC(=O)NCCCCN(CCCNC(=O)CCC=CCC)C(=O)[C@@H](N)CCN
InChIInChI=1S/C25H47N5O3/c1-3-5-7-9-14-23(31)28-18-11-12-20-30(25(33)22(27)16-17-26)21-13-19-29-24(32)15-10-8-6-4-2/h5-8,22H,3-4,9-21,26-27H2,1-2H3,(H,28,31)(H,29,32)/t22-/m0/s1
InChIKeyAFDMENAPAALYEY-QFIPXVFZSA-N
MW465.68 g/mol
LogP2.39
Rot. Bonds20

About N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide

N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide (PubChem CID 90838981) has the molecular formula C25H47N5O3 and a molecular weight of 465.68 g/mol. Its IUPAC name is N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide.

Molecular Properties

Compound NameN-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide
PubChem CID90838981
Molecular FormulaC25H47N5O3
Molecular Weight465.68 g/mol
Exact Mass465.37
IUPAC NameN-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide
SMILESCCC=CCCC(=O)NCCCCN(CCCNC(=O)CCC=CCC)C(=O)[C@@H](N)CCN
InChIInChI=1S/C25H47N5O3/c1-3-5-7-9-14-23(31)28-18-11-12-20-30(25(33)22(27)16-17-26)21-13-19-29-24(32)15-10-8-6-4-2/h5-8,22H,3-4,9-21,26-27H2,1-2H3,(H,28,31)(H,29,32)/t22-/m0/s1
InChIKeyAFDMENAPAALYEY-QFIPXVFZSA-N
XLogP2.39
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide 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

(Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide
CID 57414271
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid [2-((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoylamino)-ethyl]-amide
CID 53374072
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-aminoethyl)docosa-4,7,10,13,16,19-hexaenamide
CID 58416605
(4Z,7Z,10Z,13Z,16Z,19Z)-N-propan-2-yldocosa-4,7,10,13,16,19-hexaenamide
CID 132092762
Loesenerin
CID 13994612
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(dimethylamino)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 90008859
2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide
CID 134836525
(2R)-9-acetyl-2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one
CID 13994608
(5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide
CID 10260737
(Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide
CID 11556967
N'-[(3Z,6Z,9Z)-14-(cyclopropylamino)-14-oxotetradeca-3,6,9-trienyl]-N-propyloxamide
CID 53235045
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374073

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide?
The IUPAC name of N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide (CID 90838981) is N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide.
What is the SMILES notation for N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide?
The canonical SMILES for N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide is CCC=CCCC(=O)NCCCCN(CCCNC(=O)CCC=CCC)C(=O)[C@@H](N)CCN.
What is the InChIKey of N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide?
The InChIKey is AFDMENAPAALYEY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H47N5O3/c1-3-5-7-9-14-23(31)28-18-11-12-20-30(25(33)22(27)16-17-26)21-13-19-29-24(32)15-10-8-6-4-2/h5-8,22H,3-4,9-21,26-27H2,1-2H3,(H,28,31)(H,29,32)/t22-/m0/s1.
What are the key properties of N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide?
N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide has a molecular weight of 465.68 g/mol, XLogP of 2.39, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide is sourced from PubChem (CID 90838981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).