6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide

C40H72ClN7O18 — CID 121467491

IUPAC6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
SMILESO=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCl
InChIInChI=1S/C40H72ClN7O18/c41-47-29(53)12-6-3-9-15-44-32(56)22-48(20-30(54)42-13-7-1-4-10-27(51)45-16-18-63-39-37(61)35(59)33(57)25(23-49)65-39)21-31(55)43-14-8-2-5-11-28(52)46-17-19-64-40-38(62)36(60)34(58)26(24-50)66-40/h25-26,33-40,49-50,57-62H,1-24H2,(H,42,54)(H,43,55)(H,44,56)(H,45,51)(H,46,52)(H,47,53)/t25-,26-,33-,34-,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyGWIVJFBSBVHCCU-JNFMOYQPSA-N
MW974.50 g/mol
LogP-5.55
Rot. Bonds34

About 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide

6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide (PubChem CID 121467491) has the molecular formula C40H72ClN7O18 and a molecular weight of 974.50 g/mol. Its IUPAC name is 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide.

Molecular Properties

Compound Name6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
PubChem CID121467491
Molecular FormulaC40H72ClN7O18
Molecular Weight974.50 g/mol
Exact Mass973.46
IUPAC Name6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
SMILESO=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCl
InChIInChI=1S/C40H72ClN7O18/c41-47-29(53)12-6-3-9-15-44-32(56)22-48(20-30(54)42-13-7-1-4-10-27(51)45-16-18-63-39-37(61)35(59)33(57)25(23-49)65-39)21-31(55)43-14-8-2-5-11-28(52)46-17-19-64-40-38(62)36(60)34(58)26(24-50)66-40/h25-26,33-40,49-50,57-62H,1-24H2,(H,42,54)(H,43,55)(H,44,56)(H,45,51)(H,46,52)(H,47,53)/t25-,26-,33-,34-,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyGWIVJFBSBVHCCU-JNFMOYQPSA-N
XLogP-5.55
TPSA376.60 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.50
LogP ≤ 5-5.55
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide with MolForge

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Related Compounds

6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoic acid
CID 135338046
6-[[2-[(2-aminoacetyl)-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
CID 70864925
bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane
CID 158001993
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
CID 102511617
2-[[2-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]-N-(6-oxoheptyl)acetamide
CID 118017010
7-[[2-[[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-ethylheptanamide
CID 122519984
6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide
CID 122633670
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate
CID 135338028
N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide
CID 122519982
(2R)-2-[3-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-2-oxopropyl]-N'-(6-oxooctyl)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 167635251
N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide
CID 157445448

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?
The IUPAC name of 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide (CID 121467491) is 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide.
What is the SMILES notation for 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?
The canonical SMILES for 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide is O=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCl.
What is the InChIKey of 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?
The InChIKey is GWIVJFBSBVHCCU-JNFMOYQPSA-N. The full InChI is InChI=1S/C40H72ClN7O18/c41-47-29(53)12-6-3-9-15-44-32(56)22-48(20-30(54)42-13-7-1-4-10-27(51)45-16-18-63-39-37(61)35(59)33(57)25(23-49)65-39)21-31(55)43-14-8-2-5-11-28(52)46-17-19-64-40-38(62)36(60)34(58)26(24-50)66-40/h25-26,33-40,49-50,57-62H,1-24H2,(H,42,54)(H,43,55)(H,44,56)(H,45,51)(H,46,52)(H,47,53)/t25-,26-,33-,34-,35+,36+,37+,38+,39+,40+/m1/s1.
What are the key properties of 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide?
6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide has a molecular weight of 974.50 g/mol, XLogP of -5.55, 34 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[2-[[6-(chloroamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide is sourced from PubChem (CID 121467491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).