N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide

C44H87N7O7 — CID 139713521

IUPACN-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@]1(N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C(=O)C(N)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C44H87N7O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32-51(36(53)30-26-24-22-20-12-10-8-6-4-2)44(49)37(42(57)40(55)35(33-52)58-44)41(56)38(46)39(54)34(45)29-28-31-50-43(47)48/h34-35,37-38,40,42,52,55,57H,3-33,45-46,49H2,1-2H3,(H4,47,48,50)/t34-,35+,37+,38?,40+,42+,44-/m0/s1
InChIKeyGDYIONVDMOATPI-BIFPKEHISA-N
MW826.22 g/mol
LogP5.19
Rot. Bonds37

About N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide

N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide (PubChem CID 139713521) has the molecular formula C44H87N7O7 and a molecular weight of 826.22 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide
PubChem CID139713521
Molecular FormulaC44H87N7O7
Molecular Weight826.22 g/mol
Exact Mass825.67
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@]1(N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C(=O)C(N)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C44H87N7O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32-51(36(53)30-26-24-22-20-12-10-8-6-4-2)44(49)37(42(57)40(55)35(33-52)58-44)41(56)38(46)39(54)34(45)29-28-31-50-43(47)48/h34-35,37-38,40,42,52,55,57H,3-33,45-46,49H2,1-2H3,(H4,47,48,50)/t34-,35+,37+,38?,40+,42+,44-/m0/s1
InChIKeyGDYIONVDMOATPI-BIFPKEHISA-N
XLogP5.19
TPSA266.83 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500826.22
LogP ≤ 55.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6R)-2-amino-3-[(2S)-2-aminopropanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide
CID 131721254
deuterio (3S,5S)-3,5-diamino-6-[(2S,3R,4R,5S,6R)-2-amino-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-methyl-4,6-dioxohexanoate
CID 139713492
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid
CID 91865080
N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide
CID 175079746
(2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide
CID 54084358
N,N-bis[8-(diaminomethylideneamino)octyl]octadecanamide
CID 11949663
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide
CID 139764090
N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide
CID 70293406
N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide
CID 18634044
N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide
CID 18634043
(2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid
CID 70386842
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 171784599

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide (CID 139713521) is N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@]1(N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C(=O)C(N)C(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide?
The InChIKey is GDYIONVDMOATPI-BIFPKEHISA-N. The full InChI is InChI=1S/C44H87N7O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32-51(36(53)30-26-24-22-20-12-10-8-6-4-2)44(49)37(42(57)40(55)35(33-52)58-44)41(56)38(46)39(54)34(45)29-28-31-50-43(47)48/h34-35,37-38,40,42,52,55,57H,3-33,45-46,49H2,1-2H3,(H4,47,48,50)/t34-,35+,37+,38?,40+,42+,44-/m0/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide?
N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide has a molecular weight of 826.22 g/mol, XLogP of 5.19, 37 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-2-amino-3-[(4S)-2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyldodecanamide is sourced from PubChem (CID 139713521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).