2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium

C30H47N6O12S+ — CID 123666131

IUPAC2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCS(=O)(=O)O)CCNC(=O)C(CCCCNC(=O)CCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C30H46N6O12S/c1-36(2,19-7-21-49(45,46)47)20-17-32-30(44)22(33-24(38)9-5-11-29(43)48-35-27(41)14-15-28(35)42)8-3-4-16-31-23(37)10-6-18-34-25(39)12-13-26(34)40/h12-15,22H,3-11,16-21H2,1-2H3,(H5-,31,32,33,37,38,39,40,41,42,44,45,46,47)/p+1
InChIKeyIVKPMUKXZLXVLO-UHFFFAOYSA-O
MW715.80 g/mol
LogP-1.03
Rot. Bonds23

About 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium

2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 123666131) has the molecular formula C30H47N6O12S+ and a molecular weight of 715.80 g/mol. Its IUPAC name is 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID123666131
Molecular FormulaC30H47N6O12S+
Molecular Weight715.80 g/mol
Exact Mass715.30
IUPAC Name2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCS(=O)(=O)O)CCNC(=O)C(CCCCNC(=O)CCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C30H46N6O12S/c1-36(2,19-7-21-49(45,46)47)20-17-32-30(44)22(33-24(38)9-5-11-29(43)48-35-27(41)14-15-28(35)42)8-3-4-16-31-23(37)10-6-18-34-25(39)12-13-26(34)40/h12-15,22H,3-11,16-21H2,1-2H3,(H5-,31,32,33,37,38,39,40,41,42,44,45,46,47)/p+1
InChIKeyIVKPMUKXZLXVLO-UHFFFAOYSA-O
XLogP-1.03
TPSA250.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 5-1.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium with MolForge

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 5-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxopentanoate
CID 90805150
(2,5-Dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 91204458
2-[2,6-Bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid
CID 123266951
(2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 123302610
(2,5-Dihydroxypyrrol-1-yl) 3-[2,6-bis[[2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]acetyl]amino]acetyl]amino]hexanoylamino]propanoate
CID 123414925

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium (CID 123666131) is 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCCS(=O)(=O)O)CCNC(=O)C(CCCCNC(=O)CCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is IVKPMUKXZLXVLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H46N6O12S/c1-36(2,19-7-21-49(45,46)47)20-17-32-30(44)22(33-24(38)9-5-11-29(43)48-35-27(41)14-15-28(35)42)8-3-4-16-31-23(37)10-6-18-34-25(39)12-13-26(34)40/h12-15,22H,3-11,16-21H2,1-2H3,(H5-,31,32,33,37,38,39,40,41,42,44,45,46,47)/p+1.
What are the key properties of 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium?
2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 715.80 g/mol, XLogP of -1.03, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 123666131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).