2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate

C87H115ClN6O22 — CID 161231385

IUPAC2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)Cl.COC(=O)NCC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCC(=O)NCC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCC(=O)O.NCC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C30H40N2O7.C25H30N2O5.C23H28N2O3.C7H14O5.C2H3ClO2/c1-36-17-18-37-19-20-38-22-28(34)31-23-30(15-16-30)29(35)39-32-27(33)21-26-13-11-25(12-14-26)10-6-5-9-24-7-3-2-4-8-24;1-31-24(30)26-18-25(15-16-25)23(29)32-27-22(28)17-21-13-11-20(12-14-21)10-6-5-9-19-7-3-2-4-8-19;24-17-23(14-15-23)22(27)28-25-21(26)16-20-12-10-19(11-13-20)9-5-4-8-18-6-2-1-3-7-18;1-10-2-3-11-4-5-12-6-7(8)9;1-5-2(3)4/h2-4,7-8,11-14H,5-6,9-10,15-23H2,1H3,(H,31,34)(H,32,33);2-4,7-8,11-14H,5-6,9-10,15-18H2,1H3,(H,26,30)(H,27,28);1-3,6-7,10-13H,4-5,8-9,14-17,24H2,(H,25,26);2-6H2,1H3,(H,8,9);1H3
InChIKeyUYUIFUYGYDENIC-UHFFFAOYSA-N
MW1632.35 g/mol
LogP10.30
Rot. Bonds45

About 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate

2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate (PubChem CID 161231385) has the molecular formula C87H115ClN6O22 and a molecular weight of 1632.35 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate
PubChem CID161231385
Molecular FormulaC87H115ClN6O22
Molecular Weight1632.35 g/mol
Exact Mass1630.78
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)Cl.COC(=O)NCC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCC(=O)NCC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCC(=O)O.NCC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C30H40N2O7.C25H30N2O5.C23H28N2O3.C7H14O5.C2H3ClO2/c1-36-17-18-37-19-20-38-22-28(34)31-23-30(15-16-30)29(35)39-32-27(33)21-26-13-11-25(12-14-26)10-6-5-9-24-7-3-2-4-8-24;1-31-24(30)26-18-25(15-16-25)23(29)32-27-22(28)17-21-13-11-20(12-14-21)10-6-5-9-19-7-3-2-4-8-19;24-17-23(14-15-23)22(27)28-25-21(26)16-20-12-10-19(11-13-20)9-5-4-8-18-6-2-1-3-7-18;1-10-2-3-11-4-5-12-6-7(8)9;1-5-2(3)4/h2-4,7-8,11-14H,5-6,9-10,15-23H2,1H3,(H,31,34)(H,32,33);2-4,7-8,11-14H,5-6,9-10,15-18H2,1H3,(H,26,30)(H,27,28);1-3,6-7,10-13H,4-5,8-9,14-17,24H2,(H,25,26);2-6H2,1H3,(H,8,9);1H3
InChIKeyUYUIFUYGYDENIC-UHFFFAOYSA-N
XLogP10.30
TPSA378.63 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001632.35
LogP ≤ 510.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

1-[[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide
CID 140681077
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)
CID 159680349
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
CID 118247686
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate
CID 118244494
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
CID 143492703
N-[5-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2,5-dioxopentyl]-2-[4-(4-phenylbutyl)phenyl]acetamide
CID 118247640
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate
CID 118235138
2-(4-phenylbutoxy)acetic acid
CID 24769508
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
CID 118235121
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
CID 118235169
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate
CID 59745033

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate (CID 161231385) is 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate is COC(=O)Cl.COC(=O)NCC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCC(=O)NCC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCC(=O)O.NCC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate?
The InChIKey is UYUIFUYGYDENIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O7.C25H30N2O5.C23H28N2O3.C7H14O5.C2H3ClO2/c1-36-17-18-37-19-20-38-22-28(34)31-23-30(15-16-30)29(35)39-32-27(33)21-26-13-11-25(12-14-26)10-6-5-9-24-7-3-2-4-8-24;1-31-24(30)26-18-25(15-16-25)23(29)32-27-22(28)17-21-13-11-20(12-14-21)10-6-5-9-19-7-3-2-4-8-19;24-17-23(14-15-23)22(27)28-25-21(26)16-20-12-10-19(11-13-20)9-5-4-8-18-6-2-1-3-7-18;1-10-2-3-11-4-5-12-6-7(8)9;1-5-2(3)4/h2-4,7-8,11-14H,5-6,9-10,15-23H2,1H3,(H,31,34)(H,32,33);2-4,7-8,11-14H,5-6,9-10,15-18H2,1H3,(H,26,30)(H,27,28);1-3,6-7,10-13H,4-5,8-9,14-17,24H2,(H,25,26);2-6H2,1H3,(H,8,9);1H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate?
2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate has a molecular weight of 1632.35 g/mol, XLogP of 10.30, 45 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]acetic acid;methyl carbonochloridate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-(aminomethyl)cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[(methoxycarbonylamino)methyl]cyclopropane-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 161231385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).