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

C24H32N6O8 — CID 59156937

IUPACN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide
SMILESCC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C24H32N6O8/c1-16(14-19(33)27-10-8-25-17(31)6-12-29-21(35)2-3-22(29)36)15-20(34)28-11-9-26-18(32)7-13-30-23(37)4-5-24(30)38/h2-5,16H,6-15H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)
InChIKeyCRDKGRIGVLJRKF-UHFFFAOYSA-N
MW532.55 g/mol
LogP-2.50
Rot. Bonds16

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

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide (PubChem CID 59156937) has the molecular formula C24H32N6O8 and a molecular weight of 532.55 g/mol. Its IUPAC name is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide
PubChem CID59156937
Molecular FormulaC24H32N6O8
Molecular Weight532.55 g/mol
Exact Mass532.23
IUPAC NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide
SMILESCC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C24H32N6O8/c1-16(14-19(33)27-10-8-25-17(31)6-12-29-21(35)2-3-22(29)36)15-20(34)28-11-9-26-18(32)7-13-30-23(37)4-5-24(30)38/h2-5,16H,6-15H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)
InChIKeyCRDKGRIGVLJRKF-UHFFFAOYSA-N
XLogP-2.50
TPSA191.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 5-2.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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]-3-propanoylpentanediamide
CID 58493157
1-[3-[[2-[[[3-(2,5-Dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione
CID 58734894
3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide
CID 59156922
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[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide
CID 59481928
3-acetamido-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide
CID 60039884
2-acetamido-N-[2-[[1-[[(2S,3S)-1-[[2-[[1-[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanediamide
CID 68163674
N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide
CID 68346253
2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide
CID 70643573

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide?
The IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide (CID 59156937) is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide.
What is the SMILES notation for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide?
The canonical SMILES for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide is CC(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-methylpentanediamide?
The InChIKey is CRDKGRIGVLJRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O8/c1-16(14-19(33)27-10-8-25-17(31)6-12-29-21(35)2-3-22(29)36)15-20(34)28-11-9-26-18(32)7-13-30-23(37)4-5-24(30)38/h2-5,16H,6-15H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34).
What are the key properties of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide?
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide has a molecular weight of 532.55 g/mol, XLogP of -2.50, 16 rotatable bonds, 4 hydrogen bond donors, and 8 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-methylpentanediamide is sourced from PubChem (CID 59156937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).