3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid

C33H39N7O10S — CID 59523612

IUPAC3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid
SMILESO=C(CCCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCCC(=O)Nc1cc2cccnc2c2ncccc12)NCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C33H39N7O10S/c41-26(34-16-18-50-19-17-40-29(44)11-12-30(40)45)8-1-2-13-37-33(46)25(21-51(47,48)49)39-28(43)10-3-9-27(42)38-24-20-22-6-4-14-35-31(22)32-23(24)7-5-15-36-32/h4-7,11-12,14-15,20,25H,1-3,8-10,13,16-19,21H2,(H,34,41)(H,37,46)(H,38,42)(H,39,43)(H,47,48,49)
InChIKeyCSSPFZSXJVZPQL-UHFFFAOYSA-N
MW725.78 g/mol
LogP0.61
Rot. Bonds20

About 3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid

3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid (PubChem CID 59523612) has the molecular formula C33H39N7O10S and a molecular weight of 725.78 g/mol. Its IUPAC name is 3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid
PubChem CID59523612
Molecular FormulaC33H39N7O10S
Molecular Weight725.78 g/mol
Exact Mass725.25
IUPAC Name3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid
SMILESO=C(CCCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCCC(=O)Nc1cc2cccnc2c2ncccc12)NCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C33H39N7O10S/c41-26(34-16-18-50-19-17-40-29(44)11-12-30(40)45)8-1-2-13-37-33(46)25(21-51(47,48)49)39-28(43)10-3-9-27(42)38-24-20-22-6-4-14-35-31(22)32-23(24)7-5-15-36-32/h4-7,11-12,14-15,20,25H,1-3,8-10,13,16-19,21H2,(H,34,41)(H,37,46)(H,38,42)(H,39,43)(H,47,48,49)
InChIKeyCSSPFZSXJVZPQL-UHFFFAOYSA-N
XLogP0.61
TPSA243.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.78
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid (CID 59523612) is 3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid is O=C(CCCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCCC(=O)Nc1cc2cccnc2c2ncccc12)NCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid?
The InChIKey is CSSPFZSXJVZPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O10S/c41-26(34-16-18-50-19-17-40-29(44)11-12-30(40)45)8-1-2-13-37-33(46)25(21-51(47,48)49)39-28(43)10-3-9-27(42)38-24-20-22-6-4-14-35-31(22)32-23(24)7-5-15-36-32/h4-7,11-12,14-15,20,25H,1-3,8-10,13,16-19,21H2,(H,34,41)(H,37,46)(H,38,42)(H,39,43)(H,47,48,49).
What are the key properties of 3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid?
3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid has a molecular weight of 725.78 g/mol, XLogP of 0.61, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59523612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).