4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide

C58H103N7O24 — CID 158404311

IUPAC4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide
SMILESCOCCCNC(=O)CCCC(=O)NC(CCC(=O)CCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C58H103N7O24/c1-35-49(77)52(80)39(32-66)87-55(35)84-29-16-45(73)59-22-6-10-38(69)13-19-58(65-48(76)12-5-11-42(70)64-27-9-28-83-4,20-14-43(71)60-23-7-25-62-46(74)17-30-85-56-36(2)50(78)53(81)40(33-67)88-56)21-15-44(72)61-24-8-26-63-47(75)18-31-86-57-37(3)51(79)54(82)41(34-68)89-57/h35-37,39-41,49-57,66-68,77-82H,5-34H2,1-4H3,(H,59,73)(H,60,71)(H,61,72)(H,62,74)(H,63,75)(H,64,70)(H,65,76)/t35?,36?,37?,39?,40?,41?,49-,50-,51-,52+,53+,54+,55-,56-,57-,58?/m1/s1
InChIKeyLEDNSUPKZBRDDV-ATASVLPDSA-N
MW1282.49 g/mol
LogP-4.34
Rot. Bonds45

About 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide

4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide (PubChem CID 158404311) has the molecular formula C58H103N7O24 and a molecular weight of 1282.49 g/mol. Its IUPAC name is 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide.

Molecular Properties

Compound Name4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide
PubChem CID158404311
Molecular FormulaC58H103N7O24
Molecular Weight1282.49 g/mol
Exact Mass1281.71
IUPAC Name4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide
SMILESCOCCCNC(=O)CCCC(=O)NC(CCC(=O)CCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C58H103N7O24/c1-35-49(77)52(80)39(32-66)87-55(35)84-29-16-45(73)59-22-6-10-38(69)13-19-58(65-48(76)12-5-11-42(70)64-27-9-28-83-4,20-14-43(71)60-23-7-25-62-46(74)17-30-85-56-36(2)50(78)53(81)40(33-67)88-56)21-15-44(72)61-24-8-26-63-47(75)18-31-86-57-37(3)51(79)54(82)41(34-68)89-57/h35-37,39-41,49-57,66-68,77-82H,5-34H2,1-4H3,(H,59,73)(H,60,71)(H,61,72)(H,62,74)(H,63,75)(H,64,70)(H,65,76)/t35?,36?,37?,39?,40?,41?,49-,50-,51-,52+,53+,54+,55-,56-,57-,58?/m1/s1
InChIKeyLEDNSUPKZBRDDV-ATASVLPDSA-N
XLogP-4.34
TPSA467.45 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds45
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.49
LogP ≤ 5-4.34
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane
CID 158394132
N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane
CID 162127781
N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[7-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-3-oxoheptyl]-4-[[5-oxo-5-(6-propan-2-yloxyhexylamino)pentanoyl]amino]heptanediamide
CID 160501006
N'-[1,3-bis[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide;2-methylpropane
CID 160527107
4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide
CID 159295744
2-[7-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]-7-oxoheptoxy]ethyl N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]carbamate
CID 118055664
N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide
CID 118055663
10-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-3-oxohexyl]-4-[(9-methoxy-5-oxononanoyl)amino]-7-oxodecanamide
CID 157076861
N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide
CID 158144225
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide
CID 152822731
6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane
CID 158418954

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide?
The IUPAC name of 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide (CID 158404311) is 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide.
What is the SMILES notation for 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide?
The canonical SMILES for 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide is COCCCNC(=O)CCCC(=O)NC(CCC(=O)CCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.
What is the InChIKey of 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide?
The InChIKey is LEDNSUPKZBRDDV-ATASVLPDSA-N. The full InChI is InChI=1S/C58H103N7O24/c1-35-49(77)52(80)39(32-66)87-55(35)84-29-16-45(73)59-22-6-10-38(69)13-19-58(65-48(76)12-5-11-42(70)64-27-9-28-83-4,20-14-43(71)60-23-7-25-62-46(74)17-30-85-56-36(2)50(78)53(81)40(33-67)88-56)21-15-44(72)61-24-8-26-63-47(75)18-31-86-57-37(3)51(79)54(82)41(34-68)89-57/h35-37,39-41,49-57,66-68,77-82H,5-34H2,1-4H3,(H,59,73)(H,60,71)(H,61,72)(H,62,74)(H,63,75)(H,64,70)(H,65,76)/t35?,36?,37?,39?,40?,41?,49-,50-,51-,52+,53+,54+,55-,56-,57-,58?/m1/s1.
What are the key properties of 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide?
4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide has a molecular weight of 1282.49 g/mol, XLogP of -4.34, 45 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]-3-oxohexyl]-N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide is sourced from PubChem (CID 158404311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).