N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide

C27H34N6O10 — CID 59481921

IUPACN,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide
SMILESO=CNC(=O)C(CCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)NC=O
InChIInChI=1S/C27H34N6O10/c34-16-28-26(42)18(6-1-3-14-32-22(38)10-11-23(32)39)30-20(36)8-5-9-21(37)31-19(27(43)29-17-35)7-2-4-15-33-24(40)12-13-25(33)41/h10-13,16-19H,1-9,14-15H2,(H,30,36)(H,31,37)(H,28,34,42)(H,29,35,43)
InChIKeyDIHNILWFJGOYKX-UHFFFAOYSA-N
MW602.60 g/mol
LogP-2.14
Rot. Bonds20

About N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide

N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide (PubChem CID 59481921) has the molecular formula C27H34N6O10 and a molecular weight of 602.60 g/mol. Its IUPAC name is N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide
PubChem CID59481921
Molecular FormulaC27H34N6O10
Molecular Weight602.60 g/mol
Exact Mass602.23
IUPAC NameN,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide
SMILESO=CNC(=O)C(CCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)NC=O
InChIInChI=1S/C27H34N6O10/c34-16-28-26(42)18(6-1-3-14-32-22(38)10-11-23(32)39)30-20(36)8-5-9-21(37)31-19(27(43)29-17-35)7-2-4-15-33-24(40)12-13-25(33)41/h10-13,16-19H,1-9,14-15H2,(H,30,36)(H,31,37)(H,28,34,42)(H,29,35,43)
InChIKeyDIHNILWFJGOYKX-UHFFFAOYSA-N
XLogP-2.14
TPSA225.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.60
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide?
The IUPAC name of N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide (CID 59481921) is N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide.
What is the SMILES notation for N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide?
The canonical SMILES for N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide is O=CNC(=O)C(CCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)NC=O.
What is the InChIKey of N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide?
The InChIKey is DIHNILWFJGOYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O10/c34-16-28-26(42)18(6-1-3-14-32-22(38)10-11-23(32)39)30-20(36)8-5-9-21(37)31-19(27(43)29-17-35)7-2-4-15-33-24(40)12-13-25(33)41/h10-13,16-19H,1-9,14-15H2,(H,30,36)(H,31,37)(H,28,34,42)(H,29,35,43).
What are the key properties of N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide?
N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide has a molecular weight of 602.60 g/mol, XLogP of -2.14, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide is sourced from PubChem (CID 59481921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).