(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

About (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

(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 (PubChem CID 167635251) has the molecular formula C46H80N6O25 and a molecular weight of 1117.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	167635251
Molecular Formula	C46H80N6O25
Molecular Weight	1117.16 g/mol
Exact Mass	1116.52
IUPAC Name	(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
SMILES	CCC(=O)CCCCCNC(=O)CC[C@H](CC(=O)CNC(=O)CN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C46H80N6O25/c1-2-25(56)6-4-3-5-9-47-30(58)8-7-24(43(71)50-12-15-74-46-42(70)39(67)36(64)29(23-55)77-46)16-26(57)17-51-33(61)20-52(18-31(59)48-10-13-72-44-40(68)37(65)34(62)27(21-53)75-44)19-32(60)49-11-14-73-45-41(69)38(66)35(63)28(22-54)76-45/h24,27-29,34-42,44-46,53-55,62-70H,2-23H2,1H3,(H,47,58)(H,48,59)(H,49,60)(H,50,71)(H,51,61)/t24-,27-,28-,29-,34-,35-,36-,37+,38+,39+,40+,41+,42+,44+,45+,46+/m1/s1
InChIKey	UQIQBOBICWRHAP-YAOKKUCZSA-N
XLogP	-9.79
TPSA	481.02 Å²
H-Bond Donors	17
H-Bond Acceptors	26
Rotatable Bonds	36
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.16
LogP ≤ 5	-9.79
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC(=O)CCCCCNC(=O)CC[C@H](CC(=O)CNC(=O)CN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is UQIQBOBICWRHAP-YAOKKUCZSA-N. The full InChI is InChI=1S/C46H80N6O25/c1-2-25(56)6-4-3-5-9-47-30(58)8-7-24(43(71)50-12-15-74-46-42(70)39(67)36(64)29(23-55)77-46)16-26(57)17-51-33(61)20-52(18-31(59)48-10-13-72-44-40(68)37(65)34(62)27(21-53)75-44)19-32(60)49-11-14-73-45-41(69)38(66)35(63)28(22-54)76-45/h24,27-29,34-42,44-46,53-55,62-70H,2-23H2,1H3,(H,47,58)(H,48,59)(H,49,60)(H,50,71)(H,51,61)/t24-,27-,28-,29-,34-,35-,36-,37+,38+,39+,40+,41+,42+,44+,45+,46+/m1/s1.

What are the key properties of (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?

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167635251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).