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

C75H137N7O24 — CID 160501006

IUPACN,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
SMILESCC(C)OCCCCCCNC(=O)CCCC(=O)NC(CCC(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C75H137N7O24/c1-51(2)100-44-21-7-6-15-38-76-62(90)30-25-31-65(93)82-75(35-32-55(86)26-14-16-39-77-59(87)27-11-8-22-45-101-72-52(3)66(94)69(97)56(48-83)104-72,36-33-63(91)80-42-19-17-40-78-60(88)28-12-9-23-46-102-73-53(4)67(95)70(98)57(49-84)105-73)37-34-64(92)81-43-20-18-41-79-61(89)29-13-10-24-47-103-74-54(5)68(96)71(99)58(50-85)106-74/h51-54,56-58,66-74,83-85,94-99H,6-50H2,1-5H3,(H,76,90)(H,77,87)(H,78,88)(H,79,89)(H,80,91)(H,81,92)(H,82,93)/t52?,53?,54?,56?,57?,58?,66-,67-,68-,69+,70+,71+,72-,73-,74-,75?/m1/s1
InChIKeyQRTWZRFNVWQDJR-YNQUXRESSA-N
MW1520.95 g/mol
LogP2.29
Rot. Bonds61

About 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

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 (PubChem CID 160501006) has the molecular formula C75H137N7O24 and a molecular weight of 1520.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID160501006
Molecular FormulaC75H137N7O24
Molecular Weight1520.95 g/mol
Exact Mass1519.97
IUPAC NameN,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
SMILESCC(C)OCCCCCCNC(=O)CCCC(=O)NC(CCC(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C75H137N7O24/c1-51(2)100-44-21-7-6-15-38-76-62(90)30-25-31-65(93)82-75(35-32-55(86)26-14-16-39-77-59(87)27-11-8-22-45-101-72-52(3)66(94)69(97)56(48-83)104-72,36-33-63(91)80-42-19-17-40-78-60(88)28-12-9-23-46-102-73-53(4)67(95)70(98)57(49-84)105-73)37-34-64(92)81-43-20-18-41-79-61(89)29-13-10-24-47-103-74-54(5)68(96)71(99)58(50-85)106-74/h51-54,56-58,66-74,83-85,94-99H,6-50H2,1-5H3,(H,76,90)(H,77,87)(H,78,88)(H,79,89)(H,80,91)(H,81,92)(H,82,93)/t52?,53?,54?,56?,57?,58?,66-,67-,68-,69+,70+,71+,72-,73-,74-,75?/m1/s1
InChIKeyQRTWZRFNVWQDJR-YNQUXRESSA-N
XLogP2.29
TPSA467.45 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds61
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.95
LogP ≤ 52.29
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-propan-2-yloxyhexyl)hexanamide
CID 121310105
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
N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide
CID 118668514
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide
CID 118053742
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
N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide
CID 174067572
N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide
CID 167534519
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-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide
CID 149283824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OCCCCCCNC(=O)CCCC(=O)NC(CCC(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.
What is the InChIKey of 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?
The InChIKey is QRTWZRFNVWQDJR-YNQUXRESSA-N. The full InChI is InChI=1S/C75H137N7O24/c1-51(2)100-44-21-7-6-15-38-76-62(90)30-25-31-65(93)82-75(35-32-55(86)26-14-16-39-77-59(87)27-11-8-22-45-101-72-52(3)66(94)69(97)56(48-83)104-72,36-33-63(91)80-42-19-17-40-78-60(88)28-12-9-23-46-102-73-53(4)67(95)70(98)57(49-84)105-73)37-34-64(92)81-43-20-18-41-79-61(89)29-13-10-24-47-103-74-54(5)68(96)71(99)58(50-85)106-74/h51-54,56-58,66-74,83-85,94-99H,6-50H2,1-5H3,(H,76,90)(H,77,87)(H,78,88)(H,79,89)(H,80,91)(H,81,92)(H,82,93)/t52?,53?,54?,56?,57?,58?,66-,67-,68-,69+,70+,71+,72-,73-,74-,75?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1520.95 g/mol, XLogP of 2.29, 61 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160501006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).