N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide

C30H39N7O9 — CID 59281661

IUPACN-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESC=C1CC(=O)N(CCC(=O)NCCN(CCNC(=O)CCN2C(=O)CC(=C)C2=O)CCNC(=O)CCN2C(=O)CC(=C)C2=O)C1=O
InChIInChI=1S/C30H39N7O9/c1-19-16-25(41)35(28(19)44)10-4-22(38)31-7-13-34(14-8-32-23(39)5-11-36-26(42)17-20(2)29(36)45)15-9-33-24(40)6-12-37-27(43)18-21(3)30(37)46/h1-18H2,(H,31,38)(H,32,39)(H,33,40)
InChIKeyLIOIYKKQRVPISS-UHFFFAOYSA-N
MW641.68 g/mol
LogP-2.25
Rot. Bonds18

About N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide

N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 59281661) has the molecular formula C30H39N7O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID59281661
Molecular FormulaC30H39N7O9
Molecular Weight641.68 g/mol
Exact Mass641.28
IUPAC NameN-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESC=C1CC(=O)N(CCC(=O)NCCN(CCNC(=O)CCN2C(=O)CC(=C)C2=O)CCNC(=O)CCN2C(=O)CC(=C)C2=O)C1=O
InChIInChI=1S/C30H39N7O9/c1-19-16-25(41)35(28(19)44)10-4-22(38)31-7-13-34(14-8-32-23(39)5-11-36-26(42)17-20(2)29(36)45)15-9-33-24(40)6-12-37-27(43)18-21(3)30(37)46/h1-18H2,(H,31,38)(H,32,39)(H,33,40)
InChIKeyLIOIYKKQRVPISS-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide (CID 59281661) is N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide is C=C1CC(=O)N(CCC(=O)NCCN(CCNC(=O)CCN2C(=O)CC(=C)C2=O)CCNC(=O)CCN2C(=O)CC(=C)C2=O)C1=O.
What is the InChIKey of N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is LIOIYKKQRVPISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O9/c1-19-16-25(41)35(28(19)44)10-4-22(38)31-7-13-34(14-8-32-23(39)5-11-36-26(42)17-20(2)29(36)45)15-9-33-24(40)6-12-37-27(43)18-21(3)30(37)46/h1-18H2,(H,31,38)(H,32,39)(H,33,40).
What are the key properties of N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide?
N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide 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-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 59281661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).