2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate

C33H59N5O12 — CID 178022663

IUPAC2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate
SMILESC=CCOC(=O)C(CCCNC)NC(=O)OC(C)c1cc(OC)c(OCCCC=O)cc1[N+](=O)[O-].CC.NCCOCCOCCOCCN
InChIInChI=1S/C23H33N3O9.C8H20N2O3.C2H6/c1-5-12-34-22(28)18(9-8-10-24-3)25-23(29)35-16(2)17-14-20(32-4)21(15-19(17)26(30)31)33-13-7-6-11-27;9-1-3-11-5-7-13-8-6-12-4-2-10;1-2/h5,11,14-16,18,24H,1,6-10,12-13H2,2-4H3,(H,25,29);1-10H2;1-2H3
InChIKeyJRONVZFGKKATJH-UHFFFAOYSA-N
MW717.86 g/mol
LogP2.83
Rot. Bonds27

About 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate

2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate (PubChem CID 178022663) has the molecular formula C33H59N5O12 and a molecular weight of 717.86 g/mol. Its IUPAC name is 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate.

Molecular Properties

Compound Name2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate
PubChem CID178022663
Molecular FormulaC33H59N5O12
Molecular Weight717.86 g/mol
Exact Mass717.42
IUPAC Name2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate
SMILESC=CCOC(=O)C(CCCNC)NC(=O)OC(C)c1cc(OC)c(OCCCC=O)cc1[N+](=O)[O-].CC.NCCOCCOCCOCCN
InChIInChI=1S/C23H33N3O9.C8H20N2O3.C2H6/c1-5-12-34-22(28)18(9-8-10-24-3)25-23(29)35-16(2)17-14-20(32-4)21(15-19(17)26(30)31)33-13-7-6-11-27;9-1-3-11-5-7-13-8-6-12-4-2-10;1-2/h5,11,14-16,18,24H,1,6-10,12-13H2,2-4H3,(H,25,29);1-10H2;1-2H3
InChIKeyJRONVZFGKKATJH-UHFFFAOYSA-N
XLogP2.83
TPSA235.06 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.86
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate?
The IUPAC name of 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate (CID 178022663) is 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate.
What is the SMILES notation for 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate?
The canonical SMILES for 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate is C=CCOC(=O)C(CCCNC)NC(=O)OC(C)c1cc(OC)c(OCCCC=O)cc1[N+](=O)[O-].CC.NCCOCCOCCOCCN.
What is the InChIKey of 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate?
The InChIKey is JRONVZFGKKATJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O9.C8H20N2O3.C2H6/c1-5-12-34-22(28)18(9-8-10-24-3)25-23(29)35-16(2)17-14-20(32-4)21(15-19(17)26(30)31)33-13-7-6-11-27;9-1-3-11-5-7-13-8-6-12-4-2-10;1-2/h5,11,14-16,18,24H,1,6-10,12-13H2,2-4H3,(H,25,29);1-10H2;1-2H3.
What are the key properties of 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate?
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate has a molecular weight of 717.86 g/mol, XLogP of 2.83, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate is sourced from PubChem (CID 178022663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).