ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate

C55H104N4O18 — CID 100960381

IUPACditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C55H104N4O18/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-76-46(66)32-29-41(55(75)77-38-26-24-22-20-18-16-14-12-10-8-6-4-2)58-44(64)30-31-45(65)59(35-27-33-56-53(73)51(71)49(69)47(67)42(62)39-60)36-28-34-57-54(74)52(72)50(70)48(68)43(63)40-61/h41-43,47-52,60-63,67-72H,3-40H2,1-2H3,(H,56,73)(H,57,74)(H,58,64)/t41?,42-,43-,47-,48-,49+,50+,51-,52-/m1/s1
InChIKeyNFBOVXCCMMOHFB-XCYYGHQWSA-N
MW1109.45 g/mol
LogP2.23
Rot. Bonds52

About ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate

ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate (PubChem CID 100960381) has the molecular formula C55H104N4O18 and a molecular weight of 1109.45 g/mol. Its IUPAC name is ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate
PubChem CID100960381
Molecular FormulaC55H104N4O18
Molecular Weight1109.45 g/mol
Exact Mass1108.73
IUPAC Nameditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C55H104N4O18/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-76-46(66)32-29-41(55(75)77-38-26-24-22-20-18-16-14-12-10-8-6-4-2)58-44(64)30-31-45(65)59(35-27-33-56-53(73)51(71)49(69)47(67)42(62)39-60)36-28-34-57-54(74)52(72)50(70)48(68)43(63)40-61/h41-43,47-52,60-63,67-72H,3-40H2,1-2H3,(H,56,73)(H,57,74)(H,58,64)/t41?,42-,43-,47-,48-,49+,50+,51-,52-/m1/s1
InChIKeyNFBOVXCCMMOHFB-XCYYGHQWSA-N
XLogP2.23
TPSA362.51 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds52
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.45
LogP ≤ 52.23
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate with MolForge

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Related Compounds

ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
(E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide
CID 101086773
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 11955893
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
[6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium
CID 102257644
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757

Frequently Asked Questions

What is the IUPAC name of ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate?
The IUPAC name of ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate (CID 100960381) is ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate.
What is the SMILES notation for ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate?
The canonical SMILES for ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate is CCCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate?
The InChIKey is NFBOVXCCMMOHFB-XCYYGHQWSA-N. The full InChI is InChI=1S/C55H104N4O18/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-76-46(66)32-29-41(55(75)77-38-26-24-22-20-18-16-14-12-10-8-6-4-2)58-44(64)30-31-45(65)59(35-27-33-56-53(73)51(71)49(69)47(67)42(62)39-60)36-28-34-57-54(74)52(72)50(70)48(68)43(63)40-61/h41-43,47-52,60-63,67-72H,3-40H2,1-2H3,(H,56,73)(H,57,74)(H,58,64)/t41?,42-,43-,47-,48-,49+,50+,51-,52-/m1/s1.
What are the key properties of ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate?
ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate has a molecular weight of 1109.45 g/mol, XLogP of 2.23, 52 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl 2-[[4-[bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]-4-oxobutanoyl]amino]pentanedioate is sourced from PubChem (CID 100960381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).