methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate

C33H51N7O4 — CID 67103885

IUPACmethyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate
SMILESCCCN(CCC)CCCCN(CC(=O)OC)Cc1ccc(CN(C(C)c2ncc[nH]2)C(CC(=O)OC)c2ncc[nH]2)cc1
InChIInChI=1S/C33H51N7O4/c1-6-18-38(19-7-2)20-8-9-21-39(25-31(42)44-5)23-27-10-12-28(13-11-27)24-40(26(3)32-34-14-15-35-32)29(22-30(41)43-4)33-36-16-17-37-33/h10-17,26,29H,6-9,18-25H2,1-5H3,(H,34,35)(H,36,37)
InChIKeyIIKIXZSWVMUSPE-UHFFFAOYSA-N
MW609.82 g/mol
LogP4.88
Rot. Bonds21

About methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate

methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate (PubChem CID 67103885) has the molecular formula C33H51N7O4 and a molecular weight of 609.82 g/mol. Its IUPAC name is methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate
PubChem CID67103885
Molecular FormulaC33H51N7O4
Molecular Weight609.82 g/mol
Exact Mass609.40
IUPAC Namemethyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate
SMILESCCCN(CCC)CCCCN(CC(=O)OC)Cc1ccc(CN(C(C)c2ncc[nH]2)C(CC(=O)OC)c2ncc[nH]2)cc1
InChIInChI=1S/C33H51N7O4/c1-6-18-38(19-7-2)20-8-9-21-39(25-31(42)44-5)23-27-10-12-28(13-11-27)24-40(26(3)32-34-14-15-35-32)29(22-30(41)43-4)33-36-16-17-37-33/h10-17,26,29H,6-9,18-25H2,1-5H3,(H,34,35)(H,36,37)
InChIKeyIIKIXZSWVMUSPE-UHFFFAOYSA-N
XLogP4.88
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.82
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate with MolForge

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Related Compounds

2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate
CID 67315101
methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate
CID 67103541
tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate
CID 21084516
N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide
CID 66941926
methyl 2-[(4-tert-butylphenyl)methyl-propylamino]acetate
CID 61036084
N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
CID 23155511
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1-(1H-imidazol-2-yl)butyl-(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
CID 21084508
methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
CID 59850572
4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine
CID 21084435
methyl 2-[(4-chlorophenyl)methyl-(3-hydroxypropyl)amino]acetate
CID 110908434
methyl 2-[(2-oxo-1H-pyrazin-3-yl)-propan-2-ylamino]acetate
CID 114571206
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate?
The IUPAC name of methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate (CID 67103885) is methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate?
The canonical SMILES for methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate is CCCN(CCC)CCCCN(CC(=O)OC)Cc1ccc(CN(C(C)c2ncc[nH]2)C(CC(=O)OC)c2ncc[nH]2)cc1.
What is the InChIKey of methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate?
The InChIKey is IIKIXZSWVMUSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N7O4/c1-6-18-38(19-7-2)20-8-9-21-39(25-31(42)44-5)23-27-10-12-28(13-11-27)24-40(26(3)32-34-14-15-35-32)29(22-30(41)43-4)33-36-16-17-37-33/h10-17,26,29H,6-9,18-25H2,1-5H3,(H,34,35)(H,36,37).
What are the key properties of methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate?
methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate has a molecular weight of 609.82 g/mol, XLogP of 4.88, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate is sourced from PubChem (CID 67103885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).