N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide

C36H59N11O7 — CID 25026789

IUPACN-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide
SMILESNCCNC(=O)CCC(COCCC(=O)NCCCn1ccnc1)(COCCC(=O)NCCCn1ccnc1)COCCC(=O)NCCCn1ccnc1
InChIInChI=1S/C36H59N11O7/c37-9-13-44-32(48)4-8-36(26-52-23-5-33(49)41-10-1-17-45-20-14-38-29-45,27-53-24-6-34(50)42-11-2-18-46-21-15-39-30-46)28-54-25-7-35(51)43-12-3-19-47-22-16-40-31-47/h14-16,20-22,29-31H,1-13,17-19,23-28,37H2,(H,41,49)(H,42,50)(H,43,51)(H,44,48)
InChIKeyQRQBGDFRHKMEDW-UHFFFAOYSA-N
MW757.94 g/mol
LogP0.26
Rot. Bonds32

About N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide

N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide (PubChem CID 25026789) has the molecular formula C36H59N11O7 and a molecular weight of 757.94 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide
PubChem CID25026789
Molecular FormulaC36H59N11O7
Molecular Weight757.94 g/mol
Exact Mass757.46
IUPAC NameN-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide
SMILESNCCNC(=O)CCC(COCCC(=O)NCCCn1ccnc1)(COCCC(=O)NCCCn1ccnc1)COCCC(=O)NCCCn1ccnc1
InChIInChI=1S/C36H59N11O7/c37-9-13-44-32(48)4-8-36(26-52-23-5-33(49)41-10-1-17-45-20-14-38-29-45,27-53-24-6-34(50)42-11-2-18-46-21-15-39-30-46)28-54-25-7-35(51)43-12-3-19-47-22-16-40-31-47/h14-16,20-22,29-31H,1-13,17-19,23-28,37H2,(H,41,49)(H,42,50)(H,43,51)(H,44,48)
InChIKeyQRQBGDFRHKMEDW-UHFFFAOYSA-N
XLogP0.26
TPSA223.57 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide 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

7-amino-N-(3-imidazol-1-ylpropyl)heptanamide
CID 28994147
2-(2-aminoethoxy)-N-(4-imidazol-1-ylbutyl)acetamide
CID 79478466
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
CID 7009162
N-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethoxy)propanamide
CID 86990220
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
3-(ethylamino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 62833387
N-(3-imidazol-1-ylpropyl)tridecanamide
CID 142486027
3-imidazol-1-ylpropylurea
CID 22179621
3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide
CID 101084103
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
N-(3-amino-2,2-difluoropropyl)-3-imidazol-1-ylpropanamide
CID 114383724

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide?
The IUPAC name of N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide (CID 25026789) is N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide.
What is the SMILES notation for N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide?
The canonical SMILES for N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide is NCCNC(=O)CCC(COCCC(=O)NCCCn1ccnc1)(COCCC(=O)NCCCn1ccnc1)COCCC(=O)NCCCn1ccnc1.
What is the InChIKey of N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide?
The InChIKey is QRQBGDFRHKMEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N11O7/c37-9-13-44-32(48)4-8-36(26-52-23-5-33(49)41-10-1-17-45-20-14-38-29-45,27-53-24-6-34(50)42-11-2-18-46-21-15-39-30-46)28-54-25-7-35(51)43-12-3-19-47-22-16-40-31-47/h14-16,20-22,29-31H,1-13,17-19,23-28,37H2,(H,41,49)(H,42,50)(H,43,51)(H,44,48).
What are the key properties of N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide?
N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide has a molecular weight of 757.94 g/mol, XLogP of 0.26, 32 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide is sourced from PubChem (CID 25026789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).