N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide

C41H77N3O12 — CID 58899229

IUPACN-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide
SMILESCCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)NCC1O[C@@H](O[C@H]2C(COC)O[C@@H](OC)C(OC)[C@H]2OC)C(OC)[C@@H](OC)[C@H]1C
InChIInChI=1S/C41H77N3O12/c1-11-12-13-14-15-16-17-18-19-20-23-42-39(47)29(24-27(2)3)44-33(46)22-21-32(45)43-25-30-28(4)34(49-6)37(51-8)41(54-30)56-35-31(26-48-5)55-40(53-10)38(52-9)36(35)50-7/h27-31,34-38,40-41H,11-26H2,1-10H3,(H,42,47)(H,43,45)(H,44,46)/t28-,29-,30?,31?,34-,35-,36-,37?,38?,40+,41-/m0/s1
InChIKeyAKLVFWDKHTVUKA-ATDVLRDISA-N
MW804.08 g/mol
LogP4.27
Rot. Bonds29

About N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide

N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide (PubChem CID 58899229) has the molecular formula C41H77N3O12 and a molecular weight of 804.08 g/mol. Its IUPAC name is N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide.

Molecular Properties

Compound NameN-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide
PubChem CID58899229
Molecular FormulaC41H77N3O12
Molecular Weight804.08 g/mol
Exact Mass803.55
IUPAC NameN-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide
SMILESCCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)NCC1O[C@@H](O[C@H]2C(COC)O[C@@H](OC)C(OC)[C@H]2OC)C(OC)[C@@H](OC)[C@H]1C
InChIInChI=1S/C41H77N3O12/c1-11-12-13-14-15-16-17-18-19-20-23-42-39(47)29(24-27(2)3)44-33(46)22-21-32(45)43-25-30-28(4)34(49-6)37(51-8)41(54-30)56-35-31(26-48-5)55-40(53-10)38(52-9)36(35)50-7/h27-31,34-38,40-41H,11-26H2,1-10H3,(H,42,47)(H,43,45)(H,44,46)/t28-,29-,30?,31?,34-,35-,36-,37?,38?,40+,41-/m0/s1
InChIKeyAKLVFWDKHTVUKA-ATDVLRDISA-N
XLogP4.27
TPSA170.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.08
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide?
The IUPAC name of N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide (CID 58899229) is N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide.
What is the SMILES notation for N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide?
The canonical SMILES for N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide is CCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)NCC1O[C@@H](O[C@H]2C(COC)O[C@@H](OC)C(OC)[C@H]2OC)C(OC)[C@@H](OC)[C@H]1C.
What is the InChIKey of N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide?
The InChIKey is AKLVFWDKHTVUKA-ATDVLRDISA-N. The full InChI is InChI=1S/C41H77N3O12/c1-11-12-13-14-15-16-17-18-19-20-23-42-39(47)29(24-27(2)3)44-33(46)22-21-32(45)43-25-30-28(4)34(49-6)37(51-8)41(54-30)56-35-31(26-48-5)55-40(53-10)38(52-9)36(35)50-7/h27-31,34-38,40-41H,11-26H2,1-10H3,(H,42,47)(H,43,45)(H,44,46)/t28-,29-,30?,31?,34-,35-,36-,37?,38?,40+,41-/m0/s1.
What are the key properties of N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide?
N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide has a molecular weight of 804.08 g/mol, XLogP of 4.27, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl]-N'-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 58899229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).