N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide

C28H39N7O10 — CID 58841261

IUPACN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide
SMILESCCOCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C28H39N7O10/c1-2-45-16-9-22(38)33-19(17-23(39)31-12-10-29-20(36)7-14-34-25(41)3-4-26(34)42)18-24(40)32-13-11-30-21(37)8-15-35-27(43)5-6-28(35)44/h3-6,19H,2,7-18H2,1H3,(H,29,36)(H,30,37)(H,31,39)(H,32,40)(H,33,38)
InChIKeyWEYDYEBWEIGRON-UHFFFAOYSA-N
MW633.66 g/mol
LogP-3.23
Rot. Bonds21

About N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide (PubChem CID 58841261) has the molecular formula C28H39N7O10 and a molecular weight of 633.66 g/mol. Its IUPAC name is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide
PubChem CID58841261
Molecular FormulaC28H39N7O10
Molecular Weight633.66 g/mol
Exact Mass633.28
IUPAC NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide
SMILESCCOCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C28H39N7O10/c1-2-45-16-9-22(38)33-19(17-23(39)31-12-10-29-20(36)7-14-34-25(41)3-4-26(34)42)18-24(40)32-13-11-30-21(37)8-15-35-27(43)5-6-28(35)44/h3-6,19H,2,7-18H2,1H3,(H,29,36)(H,30,37)(H,31,39)(H,32,40)(H,33,38)
InChIKeyWEYDYEBWEIGRON-UHFFFAOYSA-N
XLogP-3.23
TPSA229.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.66
LogP ≤ 5-3.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide?
The IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide (CID 58841261) is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide.
What is the SMILES notation for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide?
The canonical SMILES for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide is CCOCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide?
The InChIKey is WEYDYEBWEIGRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O10/c1-2-45-16-9-22(38)33-19(17-23(39)31-12-10-29-20(36)7-14-34-25(41)3-4-26(34)42)18-24(40)32-13-11-30-21(37)8-15-35-27(43)5-6-28(35)44/h3-6,19H,2,7-18H2,1H3,(H,29,36)(H,30,37)(H,31,39)(H,32,40)(H,33,38).
What are the key properties of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide?
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide has a molecular weight of 633.66 g/mol, XLogP of -3.23, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide is sourced from PubChem (CID 58841261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).