(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide

C27H52N4O8 — CID 174198375

IUPAC(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
SMILESCCCCCC(=O)N[C@@H](CCC(=O)NCCCCNC(=O)CC)C(=O)NCCOCCOCCOCCOC
InChIInChI=1S/C27H52N4O8/c1-4-6-7-10-26(34)31-23(11-12-25(33)29-14-9-8-13-28-24(32)5-2)27(35)30-15-16-37-19-20-39-22-21-38-18-17-36-3/h23H,4-22H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)(H,31,34)/t23-/m0/s1
InChIKeyJVJBTENMUXMVFD-QHCPKHFHSA-N
MW560.73 g/mol
LogP1.07
Rot. Bonds27

About (2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide

(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide (PubChem CID 174198375) has the molecular formula C27H52N4O8 and a molecular weight of 560.73 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
PubChem CID174198375
Molecular FormulaC27H52N4O8
Molecular Weight560.73 g/mol
Exact Mass560.38
IUPAC Name(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
SMILESCCCCCC(=O)N[C@@H](CCC(=O)NCCCCNC(=O)CC)C(=O)NCCOCCOCCOCCOC
InChIInChI=1S/C27H52N4O8/c1-4-6-7-10-26(34)31-23(11-12-25(33)29-14-9-8-13-28-24(32)5-2)27(35)30-15-16-37-19-20-39-22-21-38-18-17-36-3/h23H,4-22H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)(H,31,34)/t23-/m0/s1
InChIKeyJVJBTENMUXMVFD-QHCPKHFHSA-N
XLogP1.07
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
CID 177289167
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
N-[2-[2-[2-[3-[2-[2-[2,5-bis[(2-bromoacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]tetradecanamide;ethane
CID 144871745
18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
CID 158898054
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pentanamide
CID 134259653
N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 167513156
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 89136764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide?
The IUPAC name of (2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide (CID 174198375) is (2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide.
What is the SMILES notation for (2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide?
The canonical SMILES for (2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide is CCCCCC(=O)N[C@@H](CCC(=O)NCCCCNC(=O)CC)C(=O)NCCOCCOCCOCCOC.
What is the InChIKey of (2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide?
The InChIKey is JVJBTENMUXMVFD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H52N4O8/c1-4-6-7-10-26(34)31-23(11-12-25(33)29-14-9-8-13-28-24(32)5-2)27(35)30-15-16-37-19-20-39-22-21-38-18-17-36-3/h23H,4-22H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)(H,31,34)/t23-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide?
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide has a molecular weight of 560.73 g/mol, XLogP of 1.07, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide is sourced from PubChem (CID 174198375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).