(2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate

C27H43N3O15 — CID 123148987

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate
SMILESCC1OC2OCCN(CC(=O)NCCCCCC(=O)On3c(O)ccc3O)CCOC3OC(OC(C1O)C2O)C(O)C(O)C3O
InChIInChI=1S/C27H43N3O15/c1-14-19(35)24-23(39)26(42-14)41-12-10-29(9-11-40-25-21(37)20(36)22(38)27(43-24)44-25)13-15(31)28-8-4-2-3-5-18(34)45-30-16(32)6-7-17(30)33/h6-7,14,19-27,32-33,35-39H,2-5,8-13H2,1H3,(H,28,31)
InChIKeyYUKKWCWQUGBLBU-UHFFFAOYSA-N
MW649.65 g/mol
LogP-3.50
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate (PubChem CID 123148987) has the molecular formula C27H43N3O15 and a molecular weight of 649.65 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate
PubChem CID123148987
Molecular FormulaC27H43N3O15
Molecular Weight649.65 g/mol
Exact Mass649.27
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate
SMILESCC1OC2OCCN(CC(=O)NCCCCCC(=O)On3c(O)ccc3O)CCOC3OC(OC(C1O)C2O)C(O)C(O)C3O
InChIInChI=1S/C27H43N3O15/c1-14-19(35)24-23(39)26(42-14)41-12-10-29(9-11-40-25-21(37)20(36)22(38)27(43-24)44-25)13-15(31)28-8-4-2-3-5-18(34)45-30-16(32)6-7-17(30)33/h6-7,14,19-27,32-33,35-39H,2-5,8-13H2,1H3,(H,28,31)
InChIKeyYUKKWCWQUGBLBU-UHFFFAOYSA-N
XLogP-3.50
TPSA251.33 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.65
LogP ≤ 5-3.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)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-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate (CID 123148987) is (2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate is CC1OC2OCCN(CC(=O)NCCCCCC(=O)On3c(O)ccc3O)CCOC3OC(OC(C1O)C2O)C(O)C(O)C3O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate?
The InChIKey is YUKKWCWQUGBLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O15/c1-14-19(35)24-23(39)26(42-14)41-12-10-29(9-11-40-25-21(37)20(36)22(38)27(43-24)44-25)13-15(31)28-8-4-2-3-5-18(34)45-30-16(32)6-7-17(30)33/h6-7,14,19-27,32-33,35-39H,2-5,8-13H2,1H3,(H,28,31).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate has a molecular weight of 649.65 g/mol, XLogP of -3.50, 9 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[[2-(4,16,17,18,20-pentahydroxy-5-methyl-2,6,8,14,19-pentaoxa-11-azatricyclo[13.3.1.13,7]icosan-11-yl)acetyl]amino]hexanoate is sourced from PubChem (CID 123148987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).