2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane

C36H55N7O5 — CID 144960911

IUPAC2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane
SMILESC.CC(C)CCN1NNC2=C1c1ccccc1CN(C(=O)CCNC(=O)CCN1C(=O)C=CC1=O)c1ccccc12.CCC.NCCO.[H][H]
InChIInChI=1S/C30H34N6O4.C3H8.C2H7NO.CH4.H2/c1-20(2)14-18-36-30-22-8-4-3-7-21(22)19-35(24-10-6-5-9-23(24)29(30)32-33-36)28(40)13-16-31-25(37)15-17-34-26(38)11-12-27(34)39;1-3-2;3-1-2-4;;/h3-12,20,32-33H,13-19H2,1-2H3,(H,31,37);3H2,1-2H3;4H,1-3H2;1H4;1H
InChIKeyJVLADOMYCYNOCM-UHFFFAOYSA-N
MW665.88 g/mol
LogP3.79
Rot. Bonds10

About 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane

2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane (PubChem CID 144960911) has the molecular formula C36H55N7O5 and a molecular weight of 665.88 g/mol. Its IUPAC name is 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane.

Molecular Properties

Compound Name2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane
PubChem CID144960911
Molecular FormulaC36H55N7O5
Molecular Weight665.88 g/mol
Exact Mass665.43
IUPAC Name2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane
SMILESC.CC(C)CCN1NNC2=C1c1ccccc1CN(C(=O)CCNC(=O)CCN1C(=O)C=CC1=O)c1ccccc12.CCC.NCCO.[H][H]
InChIInChI=1S/C30H34N6O4.C3H8.C2H7NO.CH4.H2/c1-20(2)14-18-36-30-22-8-4-3-7-21(22)19-35(24-10-6-5-9-23(24)29(30)32-33-36)28(40)13-16-31-25(37)15-17-34-26(38)11-12-27(34)39;1-3-2;3-1-2-4;;/h3-12,20,32-33H,13-19H2,1-2H3,(H,31,37);3H2,1-2H3;4H,1-3H2;1H4;1H
InChIKeyJVLADOMYCYNOCM-UHFFFAOYSA-N
XLogP3.79
TPSA160.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.88
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane?
The IUPAC name of 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane (CID 144960911) is 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane.
What is the SMILES notation for 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane?
The canonical SMILES for 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane is C.CC(C)CCN1NNC2=C1c1ccccc1CN(C(=O)CCNC(=O)CCN1C(=O)C=CC1=O)c1ccccc12.CCC.NCCO.[H][H].
What is the InChIKey of 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane?
The InChIKey is JVLADOMYCYNOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4.C3H8.C2H7NO.CH4.H2/c1-20(2)14-18-36-30-22-8-4-3-7-21(22)19-35(24-10-6-5-9-23(24)29(30)32-33-36)28(40)13-16-31-25(37)15-17-34-26(38)11-12-27(34)39;1-3-2;3-1-2-4;;/h3-12,20,32-33H,13-19H2,1-2H3,(H,31,37);3H2,1-2H3;4H,1-3H2;1H4;1H.
What are the key properties of 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane?
2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane has a molecular weight of 665.88 g/mol, XLogP of 3.79, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-(3-methylbutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]propanamide;methane;molecular hydrogen;propane is sourced from PubChem (CID 144960911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).