(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide

C39H75N7O14 — CID 175632355

IUPAC(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide
SMILESCCC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCOCCOCCN)NC(=O)CCCNC(=O)CCOCCOCCN
InChIInChI=1S/C39H75N7O14/c1-2-33(47)8-16-53-24-28-59-30-31-60-29-27-58-21-15-44-38(51)32-45-39(52)34(6-3-4-13-42-35(48)9-17-54-22-25-56-19-11-40)46-37(50)7-5-14-43-36(49)10-18-55-23-26-57-20-12-41/h34H,2-32,40-41H2,1H3,(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t34-/m0/s1
InChIKeyVOTYASUQBNSOKV-UMSFTDKQSA-N
MW866.06 g/mol
LogP-1.91
Rot. Bonds45

About (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide

(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide (PubChem CID 175632355) has the molecular formula C39H75N7O14 and a molecular weight of 866.06 g/mol. Its IUPAC name is (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide
PubChem CID175632355
Molecular FormulaC39H75N7O14
Molecular Weight866.06 g/mol
Exact Mass865.54
IUPAC Name(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide
SMILESCCC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCOCCOCCN)NC(=O)CCCNC(=O)CCOCCOCCN
InChIInChI=1S/C39H75N7O14/c1-2-33(47)8-16-53-24-28-59-30-31-60-29-27-58-21-15-44-38(51)32-45-39(52)34(6-3-4-13-42-35(48)9-17-54-22-25-56-19-11-40)46-37(50)7-5-14-43-36(49)10-18-55-23-26-57-20-12-41/h34H,2-32,40-41H2,1H3,(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t34-/m0/s1
InChIKeyVOTYASUQBNSOKV-UMSFTDKQSA-N
XLogP-1.91
TPSA288.45 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.06
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 175631629
6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid
CID 171621224
(2S)-2,6-diamino-N-[2-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]hexanamide
CID 89285381
(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 87756856
(2,4,5-trifluoro-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl) 3-[2-[2-[2-[2-[[2-[[(2S)-6-[3-(2-ethoxyethoxy)propanoylamino]-2-[4-[3-(2-ethoxyethoxy)propanoylamino]butanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 175629438
6-amino-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 176691700
N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide
CID 162073542
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-butylpropanamide
CID 171850519
18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid
CID 135285168
N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
CID 162478353
tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 170029738

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide?
The IUPAC name of (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide (CID 175632355) is (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide.
What is the SMILES notation for (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide?
The canonical SMILES for (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide is CCC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCOCCOCCN)NC(=O)CCCNC(=O)CCOCCOCCN.
What is the InChIKey of (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide?
The InChIKey is VOTYASUQBNSOKV-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H75N7O14/c1-2-33(47)8-16-53-24-28-59-30-31-60-29-27-58-21-15-44-38(51)32-45-39(52)34(6-3-4-13-42-35(48)9-17-54-22-25-56-19-11-40)46-37(50)7-5-14-43-36(49)10-18-55-23-26-57-20-12-41/h34H,2-32,40-41H2,1H3,(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t34-/m0/s1.
What are the key properties of (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide?
(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide has a molecular weight of 866.06 g/mol, XLogP of -1.91, 45 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide is sourced from PubChem (CID 175632355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).