methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

C73H136N12O24 — CID 59029982

IUPACmethyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)CCN1CCN(CC(O)COCC(COCC(O)CN2CCN(CCN(CCC(=O)OC)CCC(=O)OC)CC2)(COCC(O)CN2CCN(CCN(CCC(=O)OC)CCC(=O)OC)CC2)COCC(O)CN2CCN(CCN(CCC(=O)OC)CCC(=O)OC)CC2)CC1
InChIInChI=1S/C73H136N12O24/c1-98-65(90)9-17-74(18-10-66(91)99-2)25-29-78-33-41-82(42-34-78)49-61(86)53-106-57-73(58-107-54-62(87)50-83-43-35-79(36-44-83)30-26-75(19-11-67(92)100-3)20-12-68(93)101-4,59-108-55-63(88)51-84-45-37-80(38-46-84)31-27-76(21-13-69(94)102-5)22-14-70(95)103-6)60-109-56-64(89)52-85-47-39-81(40-48-85)32-28-77(23-15-71(96)104-7)24-16-72(97)105-8/h61-64,86-89H,9-60H2,1-8H3
InChIKeyNVYPMMHZZFXAIA-UHFFFAOYSA-N
MW1565.95 g/mol
LogP-4.33
Rot. Bonds60

About methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 59029982) has the molecular formula C73H136N12O24 and a molecular weight of 1565.95 g/mol. Its IUPAC name is methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
PubChem CID59029982
Molecular FormulaC73H136N12O24
Molecular Weight1565.95 g/mol
Exact Mass1564.98
IUPAC Namemethyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)CCN1CCN(CC(O)COCC(COCC(O)CN2CCN(CCN(CCC(=O)OC)CCC(=O)OC)CC2)(COCC(O)CN2CCN(CCN(CCC(=O)OC)CCC(=O)OC)CC2)COCC(O)CN2CCN(CCN(CCC(=O)OC)CCC(=O)OC)CC2)CC1
InChIInChI=1S/C73H136N12O24/c1-98-65(90)9-17-74(18-10-66(91)99-2)25-29-78-33-41-82(42-34-78)49-61(86)53-106-57-73(58-107-54-62(87)50-83-43-35-79(36-44-83)30-26-75(19-11-67(92)100-3)20-12-68(93)101-4,59-108-55-63(88)51-84-45-37-80(38-46-84)31-27-76(21-13-69(94)102-5)22-14-70(95)103-6)60-109-56-64(89)52-85-47-39-81(40-48-85)32-28-77(23-15-71(96)104-7)24-16-72(97)105-8/h61-64,86-89H,9-60H2,1-8H3
InChIKeyNVYPMMHZZFXAIA-UHFFFAOYSA-N
XLogP-4.33
TPSA367.12 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds60
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001565.95
LogP ≤ 5-4.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate
CID 169448717
methyl 3-[4-[2-hydroxy-3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanoate
CID 106992894
methyl 3-[2-methoxyethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propanoate
CID 82892050
methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 59029930
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 90207643
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 3-[methyl(2-piperidin-1-ylethyl)amino]propanoate
CID 62010889
methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 155352506
1-[4-(2-hydroxy-3-methoxypropyl)piperazin-1-yl]-3-methoxypropan-2-ol
CID 13310876
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 59029982) is methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCC(=O)OC)CCN1CCN(CC(O)COCC(COCC(O)CN2CCN(CCN(CCC(=O)OC)CCC(=O)OC)CC2)(COCC(O)CN2CCN(CCN(CCC(=O)OC)CCC(=O)OC)CC2)COCC(O)CN2CCN(CCN(CCC(=O)OC)CCC(=O)OC)CC2)CC1.
What is the InChIKey of methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The InChIKey is NVYPMMHZZFXAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H136N12O24/c1-98-65(90)9-17-74(18-10-66(91)99-2)25-29-78-33-41-82(42-34-78)49-61(86)53-106-57-73(58-107-54-62(87)50-83-43-35-79(36-44-83)30-26-75(19-11-67(92)100-3)20-12-68(93)101-4,59-108-55-63(88)51-84-45-37-80(38-46-84)31-27-76(21-13-69(94)102-5)22-14-70(95)103-6)60-109-56-64(89)52-85-47-39-81(40-48-85)32-28-77(23-15-71(96)104-7)24-16-72(97)105-8/h61-64,86-89H,9-60H2,1-8H3.
What are the key properties of methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 1565.95 g/mol, XLogP of -4.33, 60 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-[3-[3-[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]-2,2-bis[[3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 59029982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).