N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide

C30H39N7O9 — CID 59281658

IUPACN-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide
SMILESCC(CC(=O)NCCN(CCNC(=O)CC(C)N1C(=O)C=CC1=O)CCNC(=O)CC(C)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C30H39N7O9/c1-19(35-25(41)4-5-26(35)42)16-22(38)31-10-13-34(14-11-32-23(39)17-20(2)36-27(43)6-7-28(36)44)15-12-33-24(40)18-21(3)37-29(45)8-9-30(37)46/h4-9,19-21H,10-18H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
InChIKeyFEUDIUGKQYZEBS-UHFFFAOYSA-N
MW641.68 g/mol
LogP-2.25
Rot. Bonds18

About N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide

N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide (PubChem CID 59281658) has the molecular formula C30H39N7O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide
PubChem CID59281658
Molecular FormulaC30H39N7O9
Molecular Weight641.68 g/mol
Exact Mass641.28
IUPAC NameN-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide
SMILESCC(CC(=O)NCCN(CCNC(=O)CC(C)N1C(=O)C=CC1=O)CCNC(=O)CC(C)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C30H39N7O9/c1-19(35-25(41)4-5-26(35)42)16-22(38)31-10-13-34(14-11-32-23(39)17-20(2)36-27(43)6-7-28(36)44)15-12-33-24(40)18-21(3)37-29(45)8-9-30(37)46/h4-9,19-21H,10-18H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
InChIKeyFEUDIUGKQYZEBS-UHFFFAOYSA-N
XLogP-2.25
TPSA202.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.68
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
CID 15755512
1-[2-[2-(2,5-Dioxopyrrol-1-yl)ethyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]pyrrole-2,5-dione
CID 23397602
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-[(5R)-5-[bis[2-(diethylamino)ethyl]amino]hexyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
CID 58654612
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
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]ethyl]propanamide
CID 59281652
N-[2-[2-aminoethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59281654
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]ethylamino]ethylamino]ethyl]propanamide
CID 59281655
N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59281656

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide?
The IUPAC name of N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide (CID 59281658) is N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide.
What is the SMILES notation for N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide?
The canonical SMILES for N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide is CC(CC(=O)NCCN(CCNC(=O)CC(C)N1C(=O)C=CC1=O)CCNC(=O)CC(C)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O.
What is the InChIKey of N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide?
The InChIKey is FEUDIUGKQYZEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O9/c1-19(35-25(41)4-5-26(35)42)16-22(38)31-10-13-34(14-11-32-23(39)17-20(2)36-27(43)6-7-28(36)44)15-12-33-24(40)18-21(3)37-29(45)8-9-30(37)46/h4-9,19-21H,10-18H2,1-3H3,(H,31,38)(H,32,39)(H,33,40).
What are the key properties of N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide?
N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide has a molecular weight of 641.68 g/mol, XLogP of -2.25, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide is sourced from PubChem (CID 59281658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).