(2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide

C57H89N3O15 — CID 45487878

IUPAC(2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](CCNC(=O)CC[C@H](NC(=O)CC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CCC([C@H]3C)[C@@]46OO5)C(=O)NCC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CCC([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C57H89N3O15/c1-30-10-13-39-33(4)43(64-49-55(39)36(30)20-25-52(7,67-49)70-73-55)17-19-47(62)60-42(48(63)59-29-24-45-35(6)41-15-12-32(3)38-22-27-54(9)69-51(66-45)57(38,41)75-72-54)16-18-46(61)58-28-23-44-34(5)40-14-11-31(2)37-21-26-53(8)68-50(65-44)56(37,40)74-71-53/h30-45,49-51H,10-29H2,1-9H3,(H,58,61)(H,59,63)(H,60,62)/t30-,31-,32-,33-,34-,35-,36+,37+,38+,39?,40?,41?,42+,43-,44-,45-,49-,50-,51-,52+,53+,54+,55-,56-,57-/m1/s1
InChIKeyXGNWNLOBVKYAFF-FLSZHKJKSA-N
MW1056.34 g/mol
LogP7.80
Rot. Bonds14

About (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide

(2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide (PubChem CID 45487878) has the molecular formula C57H89N3O15 and a molecular weight of 1056.34 g/mol. Its IUPAC name is (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide.

Molecular Properties

Compound Name(2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide
PubChem CID45487878
Molecular FormulaC57H89N3O15
Molecular Weight1056.34 g/mol
Exact Mass1055.63
IUPAC Name(2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](CCNC(=O)CC[C@H](NC(=O)CC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CCC([C@H]3C)[C@@]46OO5)C(=O)NCC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CCC([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C57H89N3O15/c1-30-10-13-39-33(4)43(64-49-55(39)36(30)20-25-52(7,67-49)70-73-55)17-19-47(62)60-42(48(63)59-29-24-45-35(6)41-15-12-32(3)38-22-27-54(9)69-51(66-45)57(38,41)75-72-54)16-18-46(61)58-28-23-44-34(5)40-14-11-31(2)37-21-26-53(8)68-50(65-44)56(37,40)74-71-53/h30-45,49-51H,10-29H2,1-9H3,(H,58,61)(H,59,63)(H,60,62)/t30-,31-,32-,33-,34-,35-,36+,37+,38+,39?,40?,41?,42+,43-,44-,45-,49-,50-,51-,52+,53+,54+,55-,56-,57-/m1/s1
InChIKeyXGNWNLOBVKYAFF-FLSZHKJKSA-N
XLogP7.80
TPSA198.06 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.34
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide with MolForge

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Related Compounds

3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[4-[3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]piperazin-1-yl]propan-1-one
CID 57384097
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(3-methylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164938700
3-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[4-[2-[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]phenyl]propan-1-one
CID 171342655
4-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoic acid
CID 73349718
[3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid
CID 174147020
N-[(6-methyl-3-pyridinyl)methyl]-3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
CID 87688344
N-(4-methoxyphenyl)-3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
CID 118200043
N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide
CID 171358236
(2S)-1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propan-2-ol
CID 10830002
(2S)-4-methyl-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]pentanoic acid
CID 98122552
3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propanoic acid
CID 90667937
(2S)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanedioic acid
CID 98139417

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide?
The IUPAC name of (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide (CID 45487878) is (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide.
What is the SMILES notation for (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide?
The canonical SMILES for (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide is C[C@@H]1CCC2[C@@H](C)[C@@H](CCNC(=O)CC[C@H](NC(=O)CC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CCC([C@H]3C)[C@@]46OO5)C(=O)NCC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CCC([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide?
The InChIKey is XGNWNLOBVKYAFF-FLSZHKJKSA-N. The full InChI is InChI=1S/C57H89N3O15/c1-30-10-13-39-33(4)43(64-49-55(39)36(30)20-25-52(7,67-49)70-73-55)17-19-47(62)60-42(48(63)59-29-24-45-35(6)41-15-12-32(3)38-22-27-54(9)69-51(66-45)57(38,41)75-72-54)16-18-46(61)58-28-23-44-34(5)40-14-11-31(2)37-21-26-53(8)68-50(65-44)56(37,40)74-71-53/h30-45,49-51H,10-29H2,1-9H3,(H,58,61)(H,59,63)(H,60,62)/t30-,31-,32-,33-,34-,35-,36+,37+,38+,39?,40?,41?,42+,43-,44-,45-,49-,50-,51-,52+,53+,54+,55-,56-,57-/m1/s1.
What are the key properties of (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide?
(2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide has a molecular weight of 1056.34 g/mol, XLogP of 7.80, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N'-bis[2-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-2-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]pentanediamide is sourced from PubChem (CID 45487878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).