2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide

C44H87N5O5 — CID 123529398

IUPAC2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide
SMILESCCC(C)CC(=O)NCCCNC(=O)C(C)(C(C)(C)C)C(C)(C)C(C)(C)C(C)(C(=O)NCC(C)O)C(C)(C)C(C)(C)C(C)(C(=O)NCCCN)C(C)(C)C
InChIInChI=1S/C44H87N5O5/c1-21-30(2)28-32(51)46-26-23-27-48-34(53)43(19,37(7,8)9)39(12,13)41(16,17)44(20,35(54)49-29-31(3)50)40(14,15)38(10,11)42(18,36(4,5)6)33(52)47-25-22-24-45/h30-31,50H,21-29,45H2,1-20H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)
InChIKeyAXOKITCRKNETPX-UHFFFAOYSA-N
MW766.21 g/mol
LogP7.22
Rot. Bonds21

About 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide

2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide (PubChem CID 123529398) has the molecular formula C44H87N5O5 and a molecular weight of 766.21 g/mol. Its IUPAC name is 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide.

Molecular Properties

Compound Name2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide
PubChem CID123529398
Molecular FormulaC44H87N5O5
Molecular Weight766.21 g/mol
Exact Mass765.67
IUPAC Name2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide
SMILESCCC(C)CC(=O)NCCCNC(=O)C(C)(C(C)(C)C)C(C)(C)C(C)(C)C(C)(C(=O)NCC(C)O)C(C)(C)C(C)(C)C(C)(C(=O)NCCCN)C(C)(C)C
InChIInChI=1S/C44H87N5O5/c1-21-30(2)28-32(51)46-26-23-27-48-34(53)43(19,37(7,8)9)39(12,13)41(16,17)44(20,35(54)49-29-31(3)50)40(14,15)38(10,11)42(18,36(4,5)6)33(52)47-25-22-24-45/h30-31,50H,21-29,45H2,1-20H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)
InChIKeyAXOKITCRKNETPX-UHFFFAOYSA-N
XLogP7.22
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.21
LogP ≤ 57.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide?
The IUPAC name of 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide (CID 123529398) is 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide.
What is the SMILES notation for 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide?
The canonical SMILES for 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide is CCC(C)CC(=O)NCCCNC(=O)C(C)(C(C)(C)C)C(C)(C)C(C)(C)C(C)(C(=O)NCC(C)O)C(C)(C)C(C)(C)C(C)(C(=O)NCCCN)C(C)(C)C.
What is the InChIKey of 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide?
The InChIKey is AXOKITCRKNETPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N5O5/c1-21-30(2)28-32(51)46-26-23-27-48-34(53)43(19,37(7,8)9)39(12,13)41(16,17)44(20,35(54)49-29-31(3)50)40(14,15)38(10,11)42(18,36(4,5)6)33(52)47-25-22-24-45/h30-31,50H,21-29,45H2,1-20H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54).
What are the key properties of 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide?
2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide has a molecular weight of 766.21 g/mol, XLogP of 7.22, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminopropyl)-5-N-(2-hydroxypropyl)-2,2,3,4,4,5,5,6,7,7,8,8,9,10,10-pentadecamethyl-8-N-[3-(3-methylpentanoylamino)propyl]undecane-2,5,8-tricarboxamide is sourced from PubChem (CID 123529398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).