N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide

C44H84N6O14S — CID 170598015

IUPACN-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide
SMILESCOCCCCC(=O)NCCOCCOCCC(=O)NCCCC(=O)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCCCOS)CC(=O)NCCCCC(CO)COC
InChIInChI=1S/C44H84N6O14S/c1-58-24-9-5-14-39(52)48-22-28-62-33-31-61-27-18-42(55)46-21-11-16-43(56)50-38(34-44(57)47-20-7-3-12-37(35-51)36-59-2)13-4-8-19-45-41(54)17-26-60-30-32-63-29-23-49-40(53)15-6-10-25-64-65/h37-38,51,65H,3-36H2,1-2H3,(H,45,54)(H,46,55)(H,47,57)(H,48,52)(H,49,53)(H,50,56)
InChIKeyOEGWCDWMAZAPQG-UHFFFAOYSA-N
MW953.25 g/mol
LogP1.51
Rot. Bonds48

About N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide

N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide (PubChem CID 170598015) has the molecular formula C44H84N6O14S and a molecular weight of 953.25 g/mol. Its IUPAC name is N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide.

Molecular Properties

Compound NameN-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide
PubChem CID170598015
Molecular FormulaC44H84N6O14S
Molecular Weight953.25 g/mol
Exact Mass952.58
IUPAC NameN-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide
SMILESCOCCCCC(=O)NCCOCCOCCC(=O)NCCCC(=O)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCCCOS)CC(=O)NCCCCC(CO)COC
InChIInChI=1S/C44H84N6O14S/c1-58-24-9-5-14-39(52)48-22-28-62-33-31-61-27-18-42(55)46-21-11-16-43(56)50-38(34-44(57)47-20-7-3-12-37(35-51)36-59-2)13-4-8-19-45-41(54)17-26-60-30-32-63-29-23-49-40(53)15-6-10-25-64-65/h37-38,51,65H,3-36H2,1-2H3,(H,45,54)(H,46,55)(H,47,57)(H,48,52)(H,49,53)(H,50,56)
InChIKeyOEGWCDWMAZAPQG-UHFFFAOYSA-N
XLogP1.51
TPSA259.44 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.25
LogP ≤ 51.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide with MolForge

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Related Compounds

N-[1-[[1-[[1-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]amino]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-1-oxoheptan-3-yl]-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide
CID 170415781
N-(6-methoxyhexyl)-7-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]acetyl]amino]butanoylamino]heptanamide
CID 170415736
(3S)-3-[4-[[2-[2-[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]ethoxy]acetyl]amino]butanoylamino]-7-[[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]acetyl]amino]-N-[5-(hydroxymethyl)-6-methoxyhexyl]heptanamide
CID 174152948
(3S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[[(3S)-6-oxo-3-[[(3S)-6-oxo-3-[[(3S)-6-oxo-6-[2-[2-[2-oxo-2-[5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]ethoxy]ethoxy]ethylamino]-3-[[2-[[2-[2-[2-[5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[2-[2-[2-oxo-2-[5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]ethoxy]ethoxy]ethylamino]hexanoyl]amino]-6-[2-[2-[2-oxo-2-[5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]ethoxy]ethoxy]ethylamino]hexanoyl]amino]-N'-[2-[2-[2-oxo-2-[5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]ethoxy]ethoxy]ethyl]hexanediamide
CID 174153011
4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid
CID 88854640
(3S)-3-[[(4S)-6-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-6-oxo-4-[[(3S)-6-oxo-3-[[(3S)-6-oxo-6-[2-[2-[2-oxo-2-[5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]ethoxy]ethoxy]ethylamino]-3-[[2-[2-[2-[2-oxo-2-[5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]ethoxy]ethoxy]ethylamino]acetyl]amino]hexanoyl]amino]-6-[2-[2-[2-oxo-2-[5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]ethoxy]ethoxy]ethylamino]hexanoyl]amino]hexanoyl]amino]-N-[2-oxo-3-[2-[2-[5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxy]propyl]-N'-[2-[2-[2-oxo-2-[5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]ethoxy]ethoxy]ethyl]hexanediamide
CID 174153020
5-hydroxy-4-(hydroxymethyl)-N-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 58205613
N-[4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]butyl]-11-sulfanylundecanamide
CID 101252962
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
N-[5-(hydroxymethyl)-6-propan-2-yloxyhexyl]-N'-propan-2-ylpentanediamide
CID 176805353
4-methoxy-N-[5-(4-methoxybutanoylamino)hexyl]butanamide
CID 59074160
N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide
CID 102100758

Frequently Asked Questions

What is the IUPAC name of N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide?
The IUPAC name of N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide (CID 170598015) is N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide.
What is the SMILES notation for N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide?
The canonical SMILES for N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide is COCCCCC(=O)NCCOCCOCCC(=O)NCCCC(=O)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCCCOS)CC(=O)NCCCCC(CO)COC.
What is the InChIKey of N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide?
The InChIKey is OEGWCDWMAZAPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N6O14S/c1-58-24-9-5-14-39(52)48-22-28-62-33-31-61-27-18-42(55)46-21-11-16-43(56)50-38(34-44(57)47-20-7-3-12-37(35-51)36-59-2)13-4-8-19-45-41(54)17-26-60-30-32-63-29-23-49-40(53)15-6-10-25-64-65/h37-38,51,65H,3-36H2,1-2H3,(H,45,54)(H,46,55)(H,47,57)(H,48,52)(H,49,53)(H,50,56).
What are the key properties of N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide?
N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide has a molecular weight of 953.25 g/mol, XLogP of 1.51, 48 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxymethyl)-6-methoxyhexyl]-3-[4-[3-[2-[2-(5-methoxypentanoylamino)ethoxy]ethoxy]propanoylamino]butanoylamino]-7-[3-[2-[2-(5-sulfanyloxypentanoylamino)ethoxy]ethoxy]propanoylamino]heptanamide is sourced from PubChem (CID 170598015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).