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

C24H45N5O3 — CID 91585365

IUPACN-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide
SMILESCCC=CCCC(=O)NCCCCN(CCCNC(=O)CCC=CCC)C(=O)[C@@H](N)CN
InChIInChI=1S/C24H45N5O3/c1-3-5-7-9-14-22(30)27-16-11-12-18-29(24(32)21(26)20-25)19-13-17-28-23(31)15-10-8-6-4-2/h5-8,21H,3-4,9-20,25-26H2,1-2H3,(H,27,30)(H,28,31)/t21-/m0/s1
InChIKeyKCEZVJOOXINYAU-NRFANRHFSA-N
MW451.66 g/mol
LogP2.00
Rot. Bonds19

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

N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide (PubChem CID 91585365) has the molecular formula C24H45N5O3 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide.

Molecular Properties

Compound NameN-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide
PubChem CID91585365
Molecular FormulaC24H45N5O3
Molecular Weight451.66 g/mol
Exact Mass451.35
IUPAC NameN-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide
SMILESCCC=CCCC(=O)NCCCCN(CCCNC(=O)CCC=CCC)C(=O)[C@@H](N)CN
InChIInChI=1S/C24H45N5O3/c1-3-5-7-9-14-22(30)27-16-11-12-18-29(24(32)21(26)20-25)19-13-17-28-23(31)15-10-8-6-4-2/h5-8,21H,3-4,9-20,25-26H2,1-2H3,(H,27,30)(H,28,31)/t21-/m0/s1
InChIKeyKCEZVJOOXINYAU-NRFANRHFSA-N
XLogP2.00
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 52.00
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)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide with MolForge

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Related Compounds

(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
Palustridiene
CID 155293166
N5-Formylpalustridiene
CID 155293215
Loesenerin
CID 13994612
Myricoidine Picrate
CID 5387595
(4S)-4-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-2-one
CID 139594204
(6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde
CID 139594921
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide?
The IUPAC name of N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide (CID 91585365) is N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide.
What is the SMILES notation for N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide?
The canonical SMILES for N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide is CCC=CCCC(=O)NCCCCN(CCCNC(=O)CCC=CCC)C(=O)[C@@H](N)CN.
What is the InChIKey of N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide?
The InChIKey is KCEZVJOOXINYAU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H45N5O3/c1-3-5-7-9-14-22(30)27-16-11-12-18-29(24(32)21(26)20-25)19-13-17-28-23(31)15-10-8-6-4-2/h5-8,21H,3-4,9-20,25-26H2,1-2H3,(H,27,30)(H,28,31)/t21-/m0/s1.
What are the key properties of N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide?
N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide has a molecular weight of 451.66 g/mol, XLogP of 2.00, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-(hept-4-enoylamino)propyl]amino]butyl]hept-4-enamide is sourced from PubChem (CID 91585365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).