2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate

C33H47N5O13 — CID 59689051

IUPAC2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate
SMILESCC(=O)CC(NC(=O)CC(NC(=O)CC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CC(C)=O)C(C)=O)C(C)=O
InChIInChI=1S/C33H47N5O13/c1-20(39)16-24(22(3)41)35-28(44)18-26(33(49)37-25(23(4)42)17-21(2)40)36-29(45)19-32(48)51-15-14-50-13-11-34-27(43)8-6-5-7-12-38-30(46)9-10-31(38)47/h9-10,24-26H,5-8,11-19H2,1-4H3,(H,34,43)(H,35,44)(H,36,45)(H,37,49)
InChIKeyFSRAHTAVONLRLK-UHFFFAOYSA-N
MW721.76 g/mol
LogP-1.48
Rot. Bonds26

About 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate

2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate (PubChem CID 59689051) has the molecular formula C33H47N5O13 and a molecular weight of 721.76 g/mol. Its IUPAC name is 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Name2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate
PubChem CID59689051
Molecular FormulaC33H47N5O13
Molecular Weight721.76 g/mol
Exact Mass721.32
IUPAC Name2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate
SMILESCC(=O)CC(NC(=O)CC(NC(=O)CC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CC(C)=O)C(C)=O)C(C)=O
InChIInChI=1S/C33H47N5O13/c1-20(39)16-24(22(3)41)35-28(44)18-26(33(49)37-25(23(4)42)17-21(2)40)36-29(45)19-32(48)51-15-14-50-13-11-34-27(43)8-6-5-7-12-38-30(46)9-10-31(38)47/h9-10,24-26H,5-8,11-19H2,1-4H3,(H,34,43)(H,35,44)(H,36,45)(H,37,49)
InChIKeyFSRAHTAVONLRLK-UHFFFAOYSA-N
XLogP-1.48
TPSA257.59 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.76
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate?
The IUPAC name of 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate (CID 59689051) is 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate.
What is the SMILES notation for 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate?
The canonical SMILES for 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate is CC(=O)CC(NC(=O)CC(NC(=O)CC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CC(C)=O)C(C)=O)C(C)=O.
What is the InChIKey of 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate?
The InChIKey is FSRAHTAVONLRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O13/c1-20(39)16-24(22(3)41)35-28(44)18-26(33(49)37-25(23(4)42)17-21(2)40)36-29(45)19-32(48)51-15-14-50-13-11-34-27(43)8-6-5-7-12-38-30(46)9-10-31(38)47/h9-10,24-26H,5-8,11-19H2,1-4H3,(H,34,43)(H,35,44)(H,36,45)(H,37,49).
What are the key properties of 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate?
2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate has a molecular weight of 721.76 g/mol, XLogP of -1.48, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethyl 3-[[1,4-bis(2,5-dioxohexan-3-ylamino)-1,4-dioxobutan-2-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 59689051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).