(2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide

C51H96N4O13 — CID 58899260

IUPAC(2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide
SMILESCCCCCCCCCCCCNC(=O)C[C@H](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)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C51H96N4O13/c1-10-12-14-16-18-20-22-24-26-28-32-52-43(58)34-38(49(59)53-33-29-27-25-23-21-19-17-15-13-11-2)55-42(57)31-30-41(56)54-35-39-37(3)44(61-5)47(63-7)51(66-39)68-45-40(36-60-4)67-50(65-9)48(64-8)46(45)62-6/h37-40,44-48,50-51H,10-36H2,1-9H3,(H,52,58)(H,53,59)(H,54,56)(H,55,57)/t37-,38-,39?,40?,44-,45-,46-,47?,48?,50+,51-/m0/s1
InChIKeyNVFHMRWBORFYBG-YWCVCOJFSA-N
MW973.34 g/mol
LogP6.66
Rot. Bonds40

About (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide

(2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide (PubChem CID 58899260) has the molecular formula C51H96N4O13 and a molecular weight of 973.34 g/mol. Its IUPAC name is (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide.

Molecular Properties

Compound Name(2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide
PubChem CID58899260
Molecular FormulaC51H96N4O13
Molecular Weight973.34 g/mol
Exact Mass972.70
IUPAC Name(2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide
SMILESCCCCCCCCCCCCNC(=O)C[C@H](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)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C51H96N4O13/c1-10-12-14-16-18-20-22-24-26-28-32-52-43(58)34-38(49(59)53-33-29-27-25-23-21-19-17-15-13-11-2)55-42(57)31-30-41(56)54-35-39-37(3)44(61-5)47(63-7)51(66-39)68-45-40(36-60-4)67-50(65-9)48(64-8)46(45)62-6/h37-40,44-48,50-51H,10-36H2,1-9H3,(H,52,58)(H,53,59)(H,54,56)(H,55,57)/t37-,38-,39?,40?,44-,45-,46-,47?,48?,50+,51-/m0/s1
InChIKeyNVFHMRWBORFYBG-YWCVCOJFSA-N
XLogP6.66
TPSA199.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.34
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide?
The IUPAC name of (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide (CID 58899260) is (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide.
What is the SMILES notation for (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide?
The canonical SMILES for (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide is CCCCCCCCCCCCNC(=O)C[C@H](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)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide?
The InChIKey is NVFHMRWBORFYBG-YWCVCOJFSA-N. The full InChI is InChI=1S/C51H96N4O13/c1-10-12-14-16-18-20-22-24-26-28-32-52-43(58)34-38(49(59)53-33-29-27-25-23-21-19-17-15-13-11-2)55-42(57)31-30-41(56)54-35-39-37(3)44(61-5)47(63-7)51(66-39)68-45-40(36-60-4)67-50(65-9)48(64-8)46(45)62-6/h37-40,44-48,50-51H,10-36H2,1-9H3,(H,52,58)(H,53,59)(H,54,56)(H,55,57)/t37-,38-,39?,40?,44-,45-,46-,47?,48?,50+,51-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide?
(2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide has a molecular weight of 973.34 g/mol, XLogP of 6.66, 40 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(3S,4S,6S)-4,5-dimethoxy-3-methyl-6-[(3S,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-2-yl]methylamino]-4-oxobutanoyl]amino]-N,N'-didodecylbutanediamide is sourced from PubChem (CID 58899260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).