(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide

C26H53N9O9 — CID 129175533

IUPAC(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide
SMILESNCCOCC(=O)NCCCC[C@H](NC(=O)COCCN)C(=O)N[C@@H](CCCCNC(=O)COCCN)C(=O)NCCON
InChIInChI=1S/C26H53N9O9/c27-7-13-41-17-22(36)31-10-3-1-5-20(25(39)33-12-16-44-30)35-26(40)21(34-24(38)19-43-15-9-29)6-2-4-11-32-23(37)18-42-14-8-28/h20-21H,1-19,27-30H2,(H,31,36)(H,32,37)(H,33,39)(H,34,38)(H,35,40)/t20-,21-/m0/s1
InChIKeyWIFHOPBMYAQFAC-SFTDATJTSA-N
MW635.76 g/mol
LogP-4.54
Rot. Bonds29

About (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide

(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide (PubChem CID 129175533) has the molecular formula C26H53N9O9 and a molecular weight of 635.76 g/mol. Its IUPAC name is (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide
PubChem CID129175533
Molecular FormulaC26H53N9O9
Molecular Weight635.76 g/mol
Exact Mass635.40
IUPAC Name(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide
SMILESNCCOCC(=O)NCCCC[C@H](NC(=O)COCCN)C(=O)N[C@@H](CCCCNC(=O)COCCN)C(=O)NCCON
InChIInChI=1S/C26H53N9O9/c27-7-13-41-17-22(36)31-10-3-1-5-20(25(39)33-12-16-44-30)35-26(40)21(34-24(38)19-43-15-9-29)6-2-4-11-32-23(37)18-42-14-8-28/h20-21H,1-19,27-30H2,(H,31,36)(H,32,37)(H,33,39)(H,34,38)(H,35,40)/t20-,21-/m0/s1
InChIKeyWIFHOPBMYAQFAC-SFTDATJTSA-N
XLogP-4.54
TPSA286.50 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 5-4.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide with MolForge

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Related Compounds

(2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide
CID 177101607
N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
CID 162478353
N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
CID 58858895
11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174271229
6-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)amino]hexanoic acid
CID 87961234
(2S)-2-[[2-(3-aminobutoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-[[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-6-[3-(2-aminoethoxy)butanoylamino]hexanamide
CID 129176058
methyl 6-[[2-[2-[2-[2-[[1-amino-2,6-bis[[2-[2-[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexylidene]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[2,6-bis[[2-[2-[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate
CID 58701325
N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide
CID 162073542
5-[[2-(2-aminoethoxy)acetyl]amino]pentanoic acid
CID 79479657
N-butyl-2,6-bis[(2-methoxyacetyl)amino]hexanamide
CID 159839160
11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174154873
tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate
CID 152944153

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide (CID 129175533) is (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide is NCCOCC(=O)NCCCC[C@H](NC(=O)COCCN)C(=O)N[C@@H](CCCCNC(=O)COCCN)C(=O)NCCON.
What is the InChIKey of (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide?
The InChIKey is WIFHOPBMYAQFAC-SFTDATJTSA-N. The full InChI is InChI=1S/C26H53N9O9/c27-7-13-41-17-22(36)31-10-3-1-5-20(25(39)33-12-16-44-30)35-26(40)21(34-24(38)19-43-15-9-29)6-2-4-11-32-23(37)18-42-14-8-28/h20-21H,1-19,27-30H2,(H,31,36)(H,32,37)(H,33,39)(H,34,38)(H,35,40)/t20-,21-/m0/s1.
What are the key properties of (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide?
(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide has a molecular weight of 635.76 g/mol, XLogP of -4.54, 29 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 129175533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).