(2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate

C39H48N6O12 — CID 90700013

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate
SMILESO=C(CCCC(=O)NCCOCCOCCNC(=O)CCc1ccc(C(=O)On2c(O)ccc2O)cc1)NCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C39H48N6O12/c46-30(40-20-5-4-19-39(29-7-2-1-3-8-29)36(52)43-38(54)44-37(39)53)9-6-10-31(47)41-21-23-55-25-26-56-24-22-42-32(48)16-13-27-11-14-28(15-12-27)35(51)57-45-33(49)17-18-34(45)50/h1-3,7-8,11-12,14-15,17-18,49-50H,4-6,9-10,13,16,19-26H2,(H,40,46)(H,41,47)(H,42,48)(H2,43,44,52,53,54)
InChIKeyDXEMWVRBEWGQLO-UHFFFAOYSA-N
MW792.84 g/mol
LogP1.13
Rot. Bonds24

About (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate (PubChem CID 90700013) has the molecular formula C39H48N6O12 and a molecular weight of 792.84 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate
PubChem CID90700013
Molecular FormulaC39H48N6O12
Molecular Weight792.84 g/mol
Exact Mass792.33
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate
SMILESO=C(CCCC(=O)NCCOCCOCCNC(=O)CCc1ccc(C(=O)On2c(O)ccc2O)cc1)NCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C39H48N6O12/c46-30(40-20-5-4-19-39(29-7-2-1-3-8-29)36(52)43-38(54)44-37(39)53)9-6-10-31(47)41-21-23-55-25-26-56-24-22-42-32(48)16-13-27-11-14-28(15-12-27)35(51)57-45-33(49)17-18-34(45)50/h1-3,7-8,11-12,14-15,17-18,49-50H,4-6,9-10,13,16,19-26H2,(H,40,46)(H,41,47)(H,42,48)(H2,43,44,52,53,54)
InChIKeyDXEMWVRBEWGQLO-UHFFFAOYSA-N
XLogP1.13
TPSA252.72 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.84
LogP ≤ 51.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate
CID 157361300
N-[2-(2-chloroethoxy)ethyl]-4-phenylbutanamide
CID 113271747
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
2-[2-[[6-[2-[2-(2-aminobenzoyl)oxyethoxy]ethylamino]-6-oxohexanoyl]amino]ethoxy]ethyl 2-aminobenzoate
CID 70585208
3-[2-[2-(6-formamidohexanoylamino)ethoxy]ethoxy]propanoic acid
CID 135199713
(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90685216
methyl 4-[3-(3-aminopropanoylamino)propyl]benzoate
CID 70362485
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
N-[2-(3-methoxypropylamino)-2-oxoethyl]-3-phenylpropanamide
CID 112991215
5-[3-(4-hydroxyphenyl)propanoylamino]pentanamide
CID 130436786
3-(4-aminophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 62499083

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate (CID 90700013) is (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate is O=C(CCCC(=O)NCCOCCOCCNC(=O)CCc1ccc(C(=O)On2c(O)ccc2O)cc1)NCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate?
The InChIKey is DXEMWVRBEWGQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O12/c46-30(40-20-5-4-19-39(29-7-2-1-3-8-29)36(52)43-38(54)44-37(39)53)9-6-10-31(47)41-21-23-55-25-26-56-24-22-42-32(48)16-13-27-11-14-28(15-12-27)35(51)57-45-33(49)17-18-34(45)50/h1-3,7-8,11-12,14-15,17-18,49-50H,4-6,9-10,13,16,19-26H2,(H,40,46)(H,41,47)(H,42,48)(H2,43,44,52,53,54).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate has a molecular weight of 792.84 g/mol, XLogP of 1.13, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate is sourced from PubChem (CID 90700013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).