2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid

C28H55N5O6 — CID 57122235

IUPAC2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid
SMILESCCCCCNC(=O)CN(CC)CCN(CC(=O)O)CC(CCOC(C)=O)N(CC)CC(=O)NCCCCC
InChIInChI=1S/C28H55N5O6/c1-6-10-12-15-29-26(35)21-31(8-3)17-18-32(23-28(37)38)20-25(14-19-39-24(5)34)33(9-4)22-27(36)30-16-13-11-7-2/h25H,6-23H2,1-5H3,(H,29,35)(H,30,36)(H,37,38)
InChIKeyWQMXPUKFSIQCGJ-UHFFFAOYSA-N
MW557.78 g/mol
LogP1.95
Rot. Bonds25

About 2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid

2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 57122235) has the molecular formula C28H55N5O6 and a molecular weight of 557.78 g/mol. Its IUPAC name is 2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid
PubChem CID57122235
Molecular FormulaC28H55N5O6
Molecular Weight557.78 g/mol
Exact Mass557.42
IUPAC Name2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid
SMILESCCCCCNC(=O)CN(CC)CCN(CC(=O)O)CC(CCOC(C)=O)N(CC)CC(=O)NCCCCC
InChIInChI=1S/C28H55N5O6/c1-6-10-12-15-29-26(35)21-31(8-3)17-18-32(23-28(37)38)20-25(14-19-39-24(5)34)33(9-4)22-27(36)30-16-13-11-7-2/h25H,6-23H2,1-5H3,(H,29,35)(H,30,36)(H,37,38)
InChIKeyWQMXPUKFSIQCGJ-UHFFFAOYSA-N
XLogP1.95
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.78
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid
CID 88510835
2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid
CID 23524479
2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid
CID 58283801
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid
CID 88945107
N-butyl-2-(diethylamino)acetamide
CID 54813643
N-decyl-2-[2-[di(nonyl)amino]ethyl-nonylamino]acetamide
CID 137363672
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-[(2R)-2-hydroxypropanoyl]oxypropylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 154596491
2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 71308393
3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62826022
methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate
CID 62026967
4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate
CID 137362794

Frequently Asked Questions

What is the IUPAC name of 2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid (CID 57122235) is 2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid is CCCCCNC(=O)CN(CC)CCN(CC(=O)O)CC(CCOC(C)=O)N(CC)CC(=O)NCCCCC.
What is the InChIKey of 2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is WQMXPUKFSIQCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N5O6/c1-6-10-12-15-29-26(35)21-31(8-3)17-18-32(23-28(37)38)20-25(14-19-39-24(5)34)33(9-4)22-27(36)30-16-13-11-7-2/h25H,6-23H2,1-5H3,(H,29,35)(H,30,36)(H,37,38).
What are the key properties of 2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid?
2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 557.78 g/mol, XLogP of 1.95, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-acetyloxy-2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]butyl]-[2-[ethyl-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 57122235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).