N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide

C29H36N8O12 — CID 59481957

IUPACN,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide
SMILESO=CNC(=O)C(CC(=O)NCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC=O
InChIInChI=1S/C29H36N8O12/c38-16-32-28(48)18(14-22(42)30-10-2-12-36-24(44)6-7-25(36)45)34-20(40)4-1-5-21(41)35-19(29(49)33-17-39)15-23(43)31-11-3-13-37-26(46)8-9-27(37)47/h6-9,16-19H,1-5,10-15H2,(H,30,42)(H,31,43)(H,34,40)(H,35,41)(H,32,38,48)(H,33,39,49)
InChIKeyZQRBRQDCJDXPPM-UHFFFAOYSA-N
MW688.65 g/mol
LogP-4.69
Rot. Bonds22

About N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide

N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide (PubChem CID 59481957) has the molecular formula C29H36N8O12 and a molecular weight of 688.65 g/mol. Its IUPAC name is N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide
PubChem CID59481957
Molecular FormulaC29H36N8O12
Molecular Weight688.65 g/mol
Exact Mass688.25
IUPAC NameN,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide
SMILESO=CNC(=O)C(CC(=O)NCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC=O
InChIInChI=1S/C29H36N8O12/c38-16-32-28(48)18(14-22(42)30-10-2-12-36-24(44)6-7-25(36)45)34-20(40)4-1-5-21(41)35-19(29(49)33-17-39)15-23(43)31-11-3-13-37-26(46)8-9-27(37)47/h6-9,16-19H,1-5,10-15H2,(H,30,42)(H,31,43)(H,34,40)(H,35,41)(H,32,38,48)(H,33,39,49)
InChIKeyZQRBRQDCJDXPPM-UHFFFAOYSA-N
XLogP-4.69
TPSA283.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.65
LogP ≤ 5-4.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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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Related Compounds

2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide
CID 23557824
methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 23578059
Bis-Maleimide amine
CID 51340937
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
CID 58340933
N-[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
CID 58402734
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide
CID 59156931
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide
CID 59197752
N,N'-bis[6-(2,5-dioxopyrrol-1-yl)-1-formamido-1-oxohexan-2-yl]pentanediamide
CID 59481921
N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide
CID 59481928
N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide
CID 59481930
N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide
CID 59481943
N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide
CID 59481963

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide?
The IUPAC name of N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide (CID 59481957) is N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide.
What is the SMILES notation for N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide?
The canonical SMILES for N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide is O=CNC(=O)C(CC(=O)NCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC=O.
What is the InChIKey of N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide?
The InChIKey is ZQRBRQDCJDXPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O12/c38-16-32-28(48)18(14-22(42)30-10-2-12-36-24(44)6-7-25(36)45)34-20(40)4-1-5-21(41)35-19(29(49)33-17-39)15-23(43)31-11-3-13-37-26(46)8-9-27(37)47/h6-9,16-19H,1-5,10-15H2,(H,30,42)(H,31,43)(H,34,40)(H,35,41)(H,32,38,48)(H,33,39,49).
What are the key properties of N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide?
N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide has a molecular weight of 688.65 g/mol, XLogP of -4.69, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide is sourced from PubChem (CID 59481957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).