[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate

C71H118N6O30 — CID 90933735

IUPAC[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate
SMILESC=CCCC(CC(=O)OCC(COCOCC(COCOC=C)NC(C)=O)(COCOCC(COCOC=C)NC(C)=O)COC(=O)CC(COC(=O)C=C)NC(C)=O)NC(C)=O.C=CCCCOCOCN(CCN(CC(=O)OCCOCOC=C)CC(=O)OCCOCOC=C)COCOCCCC=C
InChIInChI=1S/C41H66N4O18.C30H52N2O12/c1-9-13-14-34(42-30(5)46)15-39(51)62-24-41(22-59-28-57-19-36(44-32(7)48)17-55-26-53-11-3,23-60-29-58-20-37(45-33(8)49)18-56-27-54-12-4)25-63-40(52)16-35(43-31(6)47)21-61-38(50)10-2;1-5-9-11-15-37-27-41-23-32(24-42-28-38-16-12-10-6-2)14-13-31(21-29(33)43-19-17-39-25-35-7-3)22-30(34)44-20-18-40-26-36-8-4/h9-12,34-37H,1-4,13-29H2,5-8H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49);5-8H,1-4,9-28H2
InChIKeyJRBDOSLWWKKMAQ-UHFFFAOYSA-N
MW1535.74 g/mol
LogP3.58
Rot. Bonds75

About [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate

[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate (PubChem CID 90933735) has the molecular formula C71H118N6O30 and a molecular weight of 1535.74 g/mol. Its IUPAC name is [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Name[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate
PubChem CID90933735
Molecular FormulaC71H118N6O30
Molecular Weight1535.74 g/mol
Exact Mass1534.79
IUPAC Name[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate
SMILESC=CCCC(CC(=O)OCC(COCOCC(COCOC=C)NC(C)=O)(COCOCC(COCOC=C)NC(C)=O)COC(=O)CC(COC(=O)C=C)NC(C)=O)NC(C)=O.C=CCCCOCOCN(CCN(CC(=O)OCCOCOC=C)CC(=O)OCCOCOC=C)COCOCCCC=C
InChIInChI=1S/C41H66N4O18.C30H52N2O12/c1-9-13-14-34(42-30(5)46)15-39(51)62-24-41(22-59-28-57-19-36(44-32(7)48)17-55-26-53-11-3,23-60-29-58-20-37(45-33(8)49)18-56-27-54-12-4)25-63-40(52)16-35(43-31(6)47)21-61-38(50)10-2;1-5-9-11-15-37-27-41-23-32(24-42-28-38-16-12-10-6-2)14-13-31(21-29(33)43-19-17-39-25-35-7-3)22-30(34)44-20-18-40-26-36-8-4/h9-12,34-37H,1-4,13-29H2,5-8H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49);5-8H,1-4,9-28H2
InChIKeyJRBDOSLWWKKMAQ-UHFFFAOYSA-N
XLogP3.58
TPSA402.06 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds75
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.74
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate
CID 22894275
[2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate
CID 22894306
2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid
CID 134355041
2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate
CID 89084261
2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 59702805
3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 123594906
[2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 146342682
3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 90141070
2-(ethenoxymethoxy)ethyl 3-(2-propanoyloxyethoxymethoxy)propanoate
CID 20770081
[2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate
CID 20770060
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
[2,2-bis(prop-2-enoyloxymethyl)-3-[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]propyl] 6-prop-2-enoyloxyhexanoate;2-[2-(hydroxymethyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]propoxy]ethyl 2-methylprop-2-enoate;[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl] 6-prop-2-enoyloxyhexanoate
CID 158837817

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate?
The IUPAC name of [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate (CID 90933735) is [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate is C=CCCC(CC(=O)OCC(COCOCC(COCOC=C)NC(C)=O)(COCOCC(COCOC=C)NC(C)=O)COC(=O)CC(COC(=O)C=C)NC(C)=O)NC(C)=O.C=CCCCOCOCN(CCN(CC(=O)OCCOCOC=C)CC(=O)OCCOCOC=C)COCOCCCC=C.
What is the InChIKey of [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate?
The InChIKey is JRBDOSLWWKKMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N4O18.C30H52N2O12/c1-9-13-14-34(42-30(5)46)15-39(51)62-24-41(22-59-28-57-19-36(44-32(7)48)17-55-26-53-11-3,23-60-29-58-20-37(45-33(8)49)18-56-27-54-12-4)25-63-40(52)16-35(43-31(6)47)21-61-38(50)10-2;1-5-9-11-15-37-27-41-23-32(24-42-28-38-16-12-10-6-2)14-13-31(21-29(33)43-19-17-39-25-35-7-3)22-30(34)44-20-18-40-26-36-8-4/h9-12,34-37H,1-4,13-29H2,5-8H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49);5-8H,1-4,9-28H2.
What are the key properties of [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate?
[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate has a molecular weight of 1535.74 g/mol, XLogP of 3.58, 75 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 90933735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).