(2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate — IUPAC name, SMILES, InChIKey & properties

Name: (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 123904987) has the molecular formula C50H84N6O28 and a molecular weight of 1217.24 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

Compound Name	(2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
PubChem CID	123904987
Molecular Formula	C50H84N6O28
Molecular Weight	1217.24 g/mol
Exact Mass	1216.53
IUPAC Name	(2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
SMILES	CC1OC(OCCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)On2c(O)ccc2O)CC(=O)NCCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)CC1O
InChI	InChI=1S/C50H84N6O28/c1-25-26(59)18-27(60)47(79-25)76-16-14-53-31(61)8-4-2-6-12-51-32(62)19-55(20-33(63)52-13-7-3-5-9-37(67)84-56-35(65)10-11-36(56)66)21-34(64)54-15-17-77-49-45(75)46(83-50-44(74)42(72)39(69)29(23-58)81-50)40(70)30(82-49)24-78-48-43(73)41(71)38(68)28(22-57)80-48/h10-11,25-30,38-50,57-60,65-66,68-75H,2-9,12-24H2,1H3,(H,51,62)(H,52,63)(H,53,61)(H,54,64)
InChIKey	AJRDWBMFLZLXFS-UHFFFAOYSA-N
XLogP	-8.92
TPSA	507.93 Å²
H-Bond Donors	18
H-Bond Acceptors	30
Rotatable Bonds	34
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.24
LogP ≤ 5	-8.92
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 123904987) is (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate is CC1OC(OCCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)On2c(O)ccc2O)CC(=O)NCCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)CC1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The InChIKey is AJRDWBMFLZLXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84N6O28/c1-25-26(59)18-27(60)47(79-25)76-16-14-53-31(61)8-4-2-6-12-51-32(62)19-55(20-33(63)52-13-7-3-5-9-37(67)84-56-35(65)10-11-36(56)66)21-34(64)54-15-17-77-49-45(75)46(83-50-44(74)42(72)39(69)29(23-58)81-50)40(70)30(82-49)24-78-48-43(73)41(71)38(68)28(22-57)80-48/h10-11,25-30,38-50,57-60,65-66,68-75H,2-9,12-24H2,1H3,(H,51,62)(H,52,63)(H,53,61)(H,54,64).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[2-[[6-[2-(3,5-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 123904987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).