6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide

C48H84F3N7O19 — CID 167221803

IUPAC6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
SMILESNCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOCC1OCCC(O)C1O)COCCC(=O)NCCOCCOCCOCCOCC1OC[C@H](Nc2nccc(C(F)(F)F)n2)C(O)C1O
InChIInChI=1S/C48H84F3N7O19/c49-48(50,51)40-5-10-55-47(58-40)57-36-32-77-39(46(65)44(36)63)34-75-29-27-71-25-23-69-21-19-67-17-12-54-42(61)8-14-73-31-35(56-43(62)4-2-1-3-9-52)30-72-13-7-41(60)53-11-16-66-18-20-68-22-24-70-26-28-74-33-38-45(64)37(59)6-15-76-38/h5,10,35-39,44-46,59,63-65H,1-4,6-9,11-34,52H2,(H,53,60)(H,54,61)(H,56,62)(H,55,57,58)/t35?,36-,37?,38?,39?,44?,45?,46?/m0/s1
InChIKeyMXORQPKMAVJXRM-WSEPFZHRSA-N
MW1120.22 g/mol
LogP-1.91
Rot. Bonds46

About 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide

6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide (PubChem CID 167221803) has the molecular formula C48H84F3N7O19 and a molecular weight of 1120.22 g/mol. Its IUPAC name is 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
PubChem CID167221803
Molecular FormulaC48H84F3N7O19
Molecular Weight1120.22 g/mol
Exact Mass1119.58
IUPAC Name6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
SMILESNCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOCC1OCCC(O)C1O)COCCC(=O)NCCOCCOCCOCCOCC1OC[C@H](Nc2nccc(C(F)(F)F)n2)C(O)C1O
InChIInChI=1S/C48H84F3N7O19/c49-48(50,51)40-5-10-55-47(58-40)57-36-32-77-39(46(65)44(36)63)34-75-29-27-71-25-23-69-21-19-67-17-12-54-42(61)8-14-73-31-35(56-43(62)4-2-1-3-9-52)30-72-13-7-41(60)53-11-16-66-18-20-68-22-24-70-26-28-74-33-38-45(64)37(59)6-15-76-38/h5,10,35-39,44-46,59,63-65H,1-4,6-9,11-34,52H2,(H,53,60)(H,54,61)(H,56,62)(H,55,57,58)/t35?,36-,37?,38?,39?,44?,45?,46?/m0/s1
InChIKeyMXORQPKMAVJXRM-WSEPFZHRSA-N
XLogP-1.91
TPSA342.81 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds46
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.22
LogP ≤ 5-1.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 171392706
6-amino-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
CID 171557422
2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 171557430
[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 11634930
[(1S,3R)-1-(methoxymethyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 57938707
[(1S,3R)-1-(ethoxymethyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 57938721
[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 57938728
[(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 69006360
[(1S,3R)-1-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 69007795

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
The IUPAC name of 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide (CID 167221803) is 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide.
What is the SMILES notation for 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
The canonical SMILES for 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide is NCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOCC1OCCC(O)C1O)COCCC(=O)NCCOCCOCCOCCOCC1OC[C@H](Nc2nccc(C(F)(F)F)n2)C(O)C1O.
What is the InChIKey of 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
The InChIKey is MXORQPKMAVJXRM-WSEPFZHRSA-N. The full InChI is InChI=1S/C48H84F3N7O19/c49-48(50,51)40-5-10-55-47(58-40)57-36-32-77-39(46(65)44(36)63)34-75-29-27-71-25-23-69-21-19-67-17-12-54-42(61)8-14-73-31-35(56-43(62)4-2-1-3-9-52)30-72-13-7-41(60)53-11-16-66-18-20-68-22-24-70-26-28-74-33-38-45(64)37(59)6-15-76-38/h5,10,35-39,44-46,59,63-65H,1-4,6-9,11-34,52H2,(H,53,60)(H,54,61)(H,56,62)(H,55,57,58)/t35?,36-,37?,38?,39?,44?,45?,46?/m0/s1.
What are the key properties of 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide has a molecular weight of 1120.22 g/mol, XLogP of -1.91, 46 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1-[3-[2-[2-[2-[2-[(3,4-dihydroxyoxan-2-yl)methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide is sourced from PubChem (CID 167221803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).