2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide

C31H57N3O13 — CID 70882080

IUPAC2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide
SMILESCCCCCCCCCCC(N)C(=O)NC(CC(=O)N[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)C(=O)C(C)C
InChIInChI=1S/C31H57N3O13/c1-4-5-6-7-8-9-10-11-12-17(32)29(44)33-18(22(38)16(2)3)13-21(37)34-30-26(42)25(41)28(20(15-36)45-30)47-31-27(43)24(40)23(39)19(14-35)46-31/h16-20,23-28,30-31,35-36,39-43H,4-15,32H2,1-3H3,(H,33,44)(H,34,37)/t17?,18?,19?,20?,23-,24+,25-,26?,27?,28-,30-,31+/m1/s1
InChIKeyDEXYRIWZXNOMCU-OTKRHHSASA-N
MW679.80 g/mol
LogP-2.32
Rot. Bonds20

About 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide

2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide (PubChem CID 70882080) has the molecular formula C31H57N3O13 and a molecular weight of 679.80 g/mol. Its IUPAC name is 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide.

Molecular Properties

Compound Name2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide
PubChem CID70882080
Molecular FormulaC31H57N3O13
Molecular Weight679.80 g/mol
Exact Mass679.39
IUPAC Name2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide
SMILESCCCCCCCCCCC(N)C(=O)NC(CC(=O)N[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)C(=O)C(C)C
InChIInChI=1S/C31H57N3O13/c1-4-5-6-7-8-9-10-11-12-17(32)29(44)33-18(22(38)16(2)3)13-21(37)34-30-26(42)25(41)28(20(15-36)45-30)47-31-27(43)24(40)23(39)19(14-35)46-31/h16-20,23-28,30-31,35-36,39-43H,4-15,32H2,1-3H3,(H,33,44)(H,34,37)/t17?,18?,19?,20?,23-,24+,25-,26?,27?,28-,30-,31+/m1/s1
InChIKeyDEXYRIWZXNOMCU-OTKRHHSASA-N
XLogP-2.32
TPSA270.59 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 5-2.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide with MolForge

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Related Compounds

2-amino-N-[5-methyl-1,4-dioxo-1-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexan-3-yl]decanamide
CID 70882077
N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide
CID 59335275
N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide
CID 59335289
N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminodecanamide
CID 59335270
N-[1-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide
CID 70882079
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
N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-methyl-4-oxohexanamide
CID 59335261
(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-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]amino]-4-oxobutanoic acid
CID 11354451
N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosan-2-yl]propanamide
CID 165232263
N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhenicosan-2-yl]propanamide
CID 165187725
tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59018975
2-aminooxy-N-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 59059976

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide?
The IUPAC name of 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide (CID 70882080) is 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide.
What is the SMILES notation for 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide?
The canonical SMILES for 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide is CCCCCCCCCCC(N)C(=O)NC(CC(=O)N[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)C(=O)C(C)C.
What is the InChIKey of 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide?
The InChIKey is DEXYRIWZXNOMCU-OTKRHHSASA-N. The full InChI is InChI=1S/C31H57N3O13/c1-4-5-6-7-8-9-10-11-12-17(32)29(44)33-18(22(38)16(2)3)13-21(37)34-30-26(42)25(41)28(20(15-36)45-30)47-31-27(43)24(40)23(39)19(14-35)46-31/h16-20,23-28,30-31,35-36,39-43H,4-15,32H2,1-3H3,(H,33,44)(H,34,37)/t17?,18?,19?,20?,23-,24+,25-,26?,27?,28-,30-,31+/m1/s1.
What are the key properties of 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide?
2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide has a molecular weight of 679.80 g/mol, XLogP of -2.32, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide is sourced from PubChem (CID 70882080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).