methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate

C24H49N5O4 — CID 157301898

IUPACmethyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate
SMILESCNCCCCC(NC)C(=O)CCCCCC(NC(=O)C(CCCCNC)NC)C(=O)OC
InChIInChI=1S/C24H49N5O4/c1-25-17-11-9-13-19(27-3)22(30)16-8-6-7-15-21(24(32)33-5)29-23(31)20(28-4)14-10-12-18-26-2/h19-21,25-28H,6-18H2,1-5H3,(H,29,31)
InChIKeyTYZOXRIKLUQQCY-UHFFFAOYSA-N
MW471.69 g/mol
LogP1.12
Rot. Bonds22

About methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate

methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate (PubChem CID 157301898) has the molecular formula C24H49N5O4 and a molecular weight of 471.69 g/mol. Its IUPAC name is methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate.

Molecular Properties

Compound Namemethyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate
PubChem CID157301898
Molecular FormulaC24H49N5O4
Molecular Weight471.69 g/mol
Exact Mass471.38
IUPAC Namemethyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate
SMILESCNCCCCC(NC)C(=O)CCCCCC(NC(=O)C(CCCCNC)NC)C(=O)OC
InChIInChI=1S/C24H49N5O4/c1-25-17-11-9-13-19(27-3)22(30)16-8-6-7-15-21(24(32)33-5)29-23(31)20(28-4)14-10-12-18-26-2/h19-21,25-28H,6-18H2,1-5H3,(H,29,31)
InChIKeyTYZOXRIKLUQQCY-UHFFFAOYSA-N
XLogP1.12
TPSA120.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate with MolForge

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Related Compounds

(2S)-N-[(5S)-6-amino-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide;(2S)-2,6-bis(methylamino)hexanamide
CID 160758777
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
CID 170598010
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489
(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
CID 89221767
amino 2,6-bis(methylamino)hexanoate;cyclohexane
CID 123196847
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389
methyl 2-[2,3-bis(methylamino)propanoylamino]-3-(methylamino)propanoate
CID 58669432
N-[15-(butylamino)-1-(methylamino)-6-oxopentadecan-5-yl]butanamide
CID 160870379
methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate
CID 164996696
methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate?
The IUPAC name of methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate (CID 157301898) is methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate.
What is the SMILES notation for methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate?
The canonical SMILES for methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate is CNCCCCC(NC)C(=O)CCCCCC(NC(=O)C(CCCCNC)NC)C(=O)OC.
What is the InChIKey of methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate?
The InChIKey is TYZOXRIKLUQQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N5O4/c1-25-17-11-9-13-19(27-3)22(30)16-8-6-7-15-21(24(32)33-5)29-23(31)20(28-4)14-10-12-18-26-2/h19-21,25-28H,6-18H2,1-5H3,(H,29,31).
What are the key properties of methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate?
methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate has a molecular weight of 471.69 g/mol, XLogP of 1.12, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate is sourced from PubChem (CID 157301898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).