N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide

C45H89N19O13 — CID 56952029

IUPACN-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N=C(N)N)C[C@H](N=C(N)N)[C@H]2O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N=C(N)N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]1N=C(N)N
InChIInChI=1S/C45H89N19O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(65)58-19-24-35(76-38-27(64-45(56)57)32(70)30(68)23(73-38)18-60-41(48)49)33(71)39(74-24)77-36-28(66)20(61-42(50)51)16-21(62-43(52)53)34(36)75-37-26(63-44(54)55)31(69)29(67)22(72-37)17-59-40(46)47/h20-24,26-39,66-71H,2-19H2,1H3,(H,58,65)(H4,46,47,59)(H4,48,49,60)(H4,50,51,61)(H4,52,53,62)(H4,54,55,63)(H4,56,57,64)/t20-,21+,22-,23+,24-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+/m1/s1
InChIKeyZJUDYQMHOQPZGF-QPWHYODLSA-N
MW1104.33 g/mol
LogP-7.40
Rot. Bonds30

About N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide

N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide (PubChem CID 56952029) has the molecular formula C45H89N19O13 and a molecular weight of 1104.33 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide
PubChem CID56952029
Molecular FormulaC45H89N19O13
Molecular Weight1104.33 g/mol
Exact Mass1103.69
IUPAC NameN-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N=C(N)N)C[C@H](N=C(N)N)[C@H]2O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N=C(N)N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]1N=C(N)N
InChIInChI=1S/C45H89N19O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(65)58-19-24-35(76-38-27(64-45(56)57)32(70)30(68)23(73-38)18-60-41(48)49)33(71)39(74-24)77-36-28(66)20(61-42(50)51)16-21(62-43(52)53)34(36)75-37-26(63-44(54)55)31(69)29(67)22(72-37)17-59-40(46)47/h20-24,26-39,66-71H,2-19H2,1H3,(H,58,65)(H4,46,47,59)(H4,48,49,60)(H4,50,51,61)(H4,52,53,62)(H4,54,55,63)(H4,56,57,64)/t20-,21+,22-,23+,24-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+/m1/s1
InChIKeyZJUDYQMHOQPZGF-QPWHYODLSA-N
XLogP-7.40
TPSA592.26 Ų
H-Bond Donors19
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.33
LogP ≤ 5-7.40
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-[2-[2-[2-[[1-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide
CID 132515875
N-[[3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[3,5-diamino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]dodecanamide
CID 45107916
N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminododecylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide
CID 11735149
N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride
CID 159474929
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-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 45107680
N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide
CID 6710248
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl octadecanoate
CID 11050316
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 11614682
N-[(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]octadecanamide
CID 67702927
[(2R,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 11607362
N-[(3-hydroxycyclobutyl)methyl]dodecanamide
CID 66006246

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide (CID 56952029) is N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N=C(N)N)C[C@H](N=C(N)N)[C@H]2O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N=C(N)N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]1N=C(N)N.
What is the InChIKey of N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide?
The InChIKey is ZJUDYQMHOQPZGF-QPWHYODLSA-N. The full InChI is InChI=1S/C45H89N19O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(65)58-19-24-35(76-38-27(64-45(56)57)32(70)30(68)23(73-38)18-60-41(48)49)33(71)39(74-24)77-36-28(66)20(61-42(50)51)16-21(62-43(52)53)34(36)75-37-26(63-44(54)55)31(69)29(67)22(72-37)17-59-40(46)47/h20-24,26-39,66-71H,2-19H2,1H3,(H,58,65)(H4,46,47,59)(H4,48,49,60)(H4,50,51,61)(H4,52,53,62)(H4,54,55,63)(H4,56,57,64)/t20-,21+,22-,23+,24-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide?
N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide has a molecular weight of 1104.33 g/mol, XLogP of -7.40, 30 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl]hexadecanamide is sourced from PubChem (CID 56952029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).