(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate

C30H46N2O8 — CID 123775990

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate
SMILESCC(C)(CCOCCNC(=O)CCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCC1C2CCC#CCCC21
InChIInChI=1S/C30H46N2O8/c1-29(2,38-19-16-30(3,4)39-21-24-22-9-7-5-6-8-10-23(22)24)15-18-37-20-17-31-25(33)11-14-28(36)40-32-26(34)12-13-27(32)35/h12-13,22-24,34-35H,7-11,14-21H2,1-4H3,(H,31,33)
InChIKeyHANZVPFUIRYRRA-UHFFFAOYSA-N
MW562.70 g/mol
LogP3.58
Rot. Bonds17

About (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate (PubChem CID 123775990) has the molecular formula C30H46N2O8 and a molecular weight of 562.70 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate
PubChem CID123775990
Molecular FormulaC30H46N2O8
Molecular Weight562.70 g/mol
Exact Mass562.33
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate
SMILESCC(C)(CCOCCNC(=O)CCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCC1C2CCC#CCCC21
InChIInChI=1S/C30H46N2O8/c1-29(2,38-19-16-30(3,4)39-21-24-22-9-7-5-6-8-10-23(22)24)15-18-37-20-17-31-25(33)11-14-28(36)40-32-26(34)12-13-27(32)35/h12-13,22-24,34-35H,7-11,14-21H2,1-4H3,(H,31,33)
InChIKeyHANZVPFUIRYRRA-UHFFFAOYSA-N
XLogP3.58
TPSA128.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-4-oxobutanoate
CID 123584274
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate
CID 123912331
[3-[4-[2-[2-[2-[2-(2,5-Dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 54567786
Tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate
CID 90800379
Tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate
CID 90987406
Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate
CID 91251193
Cyclooct-4-yn-1-yl 4-[3-[4-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxypropylamino]-4-oxobutanoate
CID 123141812
(2,5-Dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate
CID 123256242
(2,5-Dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate
CID 123268693
(2,5-Dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate
CID 123288537
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate
CID 123331349
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate
CID 123384107

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate (CID 123775990) is (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate is CC(C)(CCOCCNC(=O)CCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCC1C2CCC#CCCC21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate?
The InChIKey is HANZVPFUIRYRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O8/c1-29(2,38-19-16-30(3,4)39-21-24-22-9-7-5-6-8-10-23(22)24)15-18-37-20-17-31-25(33)11-14-28(36)40-32-26(34)12-13-27(32)35/h12-13,22-24,34-35H,7-11,14-21H2,1-4H3,(H,31,33).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate has a molecular weight of 562.70 g/mol, XLogP of 3.58, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 123775990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).