2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen

C21H43N3O5 — CID 167464278

IUPAC2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen
SMILESCCC(=O)C1CCC(NC(=O)CCOCCNC(=O)CCNC(=O)C(C)C)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C21H37N3O5.3H2/c1-4-18(25)16-5-7-17(8-6-16)24-20(27)10-13-29-14-12-22-19(26)9-11-23-21(28)15(2)3;;;/h15-17H,4-14H2,1-3H3,(H,22,26)(H,23,28)(H,24,27);3*1H
InChIKeyIOVUPUITDFPSIV-UHFFFAOYSA-N
MW417.59 g/mol
LogP2.06
Rot. Bonds13

About 2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen

2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen (PubChem CID 167464278) has the molecular formula C21H43N3O5 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen.

Molecular Properties

Compound Name2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen
PubChem CID167464278
Molecular FormulaC21H43N3O5
Molecular Weight417.59 g/mol
Exact Mass417.32
IUPAC Name2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen
SMILESCCC(=O)C1CCC(NC(=O)CCOCCNC(=O)CCNC(=O)C(C)C)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C21H37N3O5.3H2/c1-4-18(25)16-5-7-17(8-6-16)24-20(27)10-13-29-14-12-22-19(26)9-11-23-21(28)15(2)3;;;/h15-17H,4-14H2,1-3H3,(H,22,26)(H,23,28)(H,24,27);3*1H
InChIKeyIOVUPUITDFPSIV-UHFFFAOYSA-N
XLogP2.06
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen?
The IUPAC name of 2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen (CID 167464278) is 2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen.
What is the SMILES notation for 2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen?
The canonical SMILES for 2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen is CCC(=O)C1CCC(NC(=O)CCOCCNC(=O)CCNC(=O)C(C)C)CC1.[H][H].[H][H].[H][H].
What is the InChIKey of 2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen?
The InChIKey is IOVUPUITDFPSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O5.3H2/c1-4-18(25)16-5-7-17(8-6-16)24-20(27)10-13-29-14-12-22-19(26)9-11-23-21(28)15(2)3;;;/h15-17H,4-14H2,1-3H3,(H,22,26)(H,23,28)(H,24,27);3*1H.
What are the key properties of 2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen?
2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen has a molecular weight of 417.59 g/mol, XLogP of 2.06, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-oxo-3-[2-[3-oxo-3-[(4-propanoylcyclohexyl)amino]propoxy]ethylamino]propyl]propanamide;molecular hydrogen is sourced from PubChem (CID 167464278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).