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

C27H37N7O10 — CID 59335538

IUPACN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide
SMILESCCOCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C27H37N7O10/c1-2-44-16-9-21(37)32-18(27(43)31-13-12-29-20(36)8-15-34-25(41)5-6-26(34)42)17-22(38)30-11-10-28-19(35)7-14-33-23(39)3-4-24(33)40/h3-6,18H,2,7-17H2,1H3,(H,28,35)(H,29,36)(H,30,38)(H,31,43)(H,32,37)
InChIKeyWZQQVJGRRKAPFV-UHFFFAOYSA-N
MW619.63 g/mol
LogP-3.62
Rot. Bonds20

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

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide (PubChem CID 59335538) has the molecular formula C27H37N7O10 and a molecular weight of 619.63 g/mol. Its IUPAC name is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide
PubChem CID59335538
Molecular FormulaC27H37N7O10
Molecular Weight619.63 g/mol
Exact Mass619.26
IUPAC NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide
SMILESCCOCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C27H37N7O10/c1-2-44-16-9-21(37)32-18(27(43)31-13-12-29-20(36)8-15-34-25(41)5-6-26(34)42)17-22(38)30-11-10-28-19(35)7-14-33-23(39)3-4-24(33)40/h3-6,18H,2,7-17H2,1H3,(H,28,35)(H,29,36)(H,30,38)(H,31,43)(H,32,37)
InChIKeyWZQQVJGRRKAPFV-UHFFFAOYSA-N
XLogP-3.62
TPSA229.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.63
LogP ≤ 5-3.62
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]-2-(3-ethoxypropanoylamino)butanediamide?
The IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide (CID 59335538) is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide.
What is the SMILES notation for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide?
The canonical SMILES for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide is CCOCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=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]-2-(3-ethoxypropanoylamino)butanediamide?
The InChIKey is WZQQVJGRRKAPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O10/c1-2-44-16-9-21(37)32-18(27(43)31-13-12-29-20(36)8-15-34-25(41)5-6-26(34)42)17-22(38)30-11-10-28-19(35)7-14-33-23(39)3-4-24(33)40/h3-6,18H,2,7-17H2,1H3,(H,28,35)(H,29,36)(H,30,38)(H,31,43)(H,32,37).
What are the key properties of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide?
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-2-(3-ethoxypropanoylamino)butanediamide has a molecular weight of 619.63 g/mol, XLogP of -3.62, 20 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]-2-(3-ethoxypropanoylamino)butanediamide is sourced from PubChem (CID 59335538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).