(2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide

C50H94N4O13 — CID 91165518

IUPAC(2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)CCC(=O)NCC1O[C@H](O[C@@H]2C(CO)O[C@H](OC)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1C)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C50H94N4O13/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-31-51-42(58)33-37(48(63)52-32-28-26-24-21-16-14-12-10-8-6-2)54-41(57)30-29-40(56)53-34-38-36(3)43(59)45(61)50(65-38)67-47-39(35-55)66-49(64-4)46(62)44(47)60/h36-39,43-47,49-50,55,59-62H,5-35H2,1-4H3,(H,51,58)(H,52,63)(H,53,56)(H,54,57)/t36-,37+,38?,39?,43+,44-,45?,46?,47-,49+,50-/m1/s1
InChIKeyPENBHRTZRJZDQB-CKVMBSFJSA-N
MW959.32 g/mol
LogP4.95
Rot. Bonds39

About (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide

(2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide (PubChem CID 91165518) has the molecular formula C50H94N4O13 and a molecular weight of 959.32 g/mol. Its IUPAC name is (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide.

Molecular Properties

Compound Name(2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide
PubChem CID91165518
Molecular FormulaC50H94N4O13
Molecular Weight959.32 g/mol
Exact Mass958.68
IUPAC Name(2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)CCC(=O)NCC1O[C@H](O[C@@H]2C(CO)O[C@H](OC)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1C)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C50H94N4O13/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-31-51-42(58)33-37(48(63)52-32-28-26-24-21-16-14-12-10-8-6-2)54-41(57)30-29-40(56)53-34-38-36(3)43(59)45(61)50(65-38)67-47-39(35-55)66-49(64-4)46(62)44(47)60/h36-39,43-47,49-50,55,59-62H,5-35H2,1-4H3,(H,51,58)(H,52,63)(H,53,56)(H,54,57)/t36-,37+,38?,39?,43+,44-,45?,46?,47-,49+,50-/m1/s1
InChIKeyPENBHRTZRJZDQB-CKVMBSFJSA-N
XLogP4.95
TPSA254.47 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.32
LogP ≤ 54.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide with MolForge

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Related Compounds

(2S)-2-[[4-[[(3R,4S,6S)-6-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N'-dodecyl-N-tridecylpentanediamide
CID 58899255
(2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide
CID 58899260
6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 139777881
N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide
CID 58899229
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide
CID 127036599
(2S,3S,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 131971000
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 90664187
N-[(2S)-1-(hexylamino)-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]octadecanamide
CID 10461492
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 101334752
N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide
CID 70451102
N-[(2S)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide
CID 101375718

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide?
The IUPAC name of (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide (CID 91165518) is (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide.
What is the SMILES notation for (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide?
The canonical SMILES for (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide is CCCCCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)CCC(=O)NCC1O[C@H](O[C@@H]2C(CO)O[C@H](OC)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1C)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide?
The InChIKey is PENBHRTZRJZDQB-CKVMBSFJSA-N. The full InChI is InChI=1S/C50H94N4O13/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-31-51-42(58)33-37(48(63)52-32-28-26-24-21-16-14-12-10-8-6-2)54-41(57)30-29-40(56)53-34-38-36(3)43(59)45(61)50(65-38)67-47-39(35-55)66-49(64-4)46(62)44(47)60/h36-39,43-47,49-50,55,59-62H,5-35H2,1-4H3,(H,51,58)(H,52,63)(H,53,56)(H,54,57)/t36-,37+,38?,39?,43+,44-,45?,46?,47-,49+,50-/m1/s1.
What are the key properties of (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide?
(2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide has a molecular weight of 959.32 g/mol, XLogP of 4.95, 39 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(3S,4S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N-dodecyl-N'-hexadecylbutanediamide is sourced from PubChem (CID 91165518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).