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

C33H45N7O9 — CID 59281659

IUPACN-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide
SMILESC=C1CC(=O)N(C(C)CC(=O)NCCN(CCNC(=O)CC(C)N2C(=O)CC(=C)C2=O)CCNC(=O)CC(C)N2C(=O)CC(=C)C2=O)C1=O
InChIInChI=1S/C33H45N7O9/c1-19-13-28(44)38(31(19)47)22(4)16-25(41)34-7-10-37(11-8-35-26(42)17-23(5)39-29(45)14-20(2)32(39)48)12-9-36-27(43)18-24(6)40-30(46)15-21(3)33(40)49/h22-24H,1-3,7-18H2,4-6H3,(H,34,41)(H,35,42)(H,36,43)
InChIKeyVDCBEHOPECDOQK-UHFFFAOYSA-N
MW683.76 g/mol
LogP-1.08
Rot. Bonds18

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

N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide (PubChem CID 59281659) has the molecular formula C33H45N7O9 and a molecular weight of 683.76 g/mol. Its IUPAC name is N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide
PubChem CID59281659
Molecular FormulaC33H45N7O9
Molecular Weight683.76 g/mol
Exact Mass683.33
IUPAC NameN-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide
SMILESC=C1CC(=O)N(C(C)CC(=O)NCCN(CCNC(=O)CC(C)N2C(=O)CC(=C)C2=O)CCNC(=O)CC(C)N2C(=O)CC(=C)C2=O)C1=O
InChIInChI=1S/C33H45N7O9/c1-19-13-28(44)38(31(19)47)22(4)16-25(41)34-7-10-37(11-8-35-26(42)17-23(5)39-29(45)14-20(2)32(39)48)12-9-36-27(43)18-24(6)40-30(46)15-21(3)33(40)49/h22-24H,1-3,7-18H2,4-6H3,(H,34,41)(H,35,42)(H,36,43)
InChIKeyVDCBEHOPECDOQK-UHFFFAOYSA-N
XLogP-1.08
TPSA202.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.76
LogP ≤ 5-1.08
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)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide?
The IUPAC name of N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide (CID 59281659) is N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide?
The canonical SMILES for N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide is C=C1CC(=O)N(C(C)CC(=O)NCCN(CCNC(=O)CC(C)N2C(=O)CC(=C)C2=O)CCNC(=O)CC(C)N2C(=O)CC(=C)C2=O)C1=O.
What is the InChIKey of N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide?
The InChIKey is VDCBEHOPECDOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O9/c1-19-13-28(44)38(31(19)47)22(4)16-25(41)34-7-10-37(11-8-35-26(42)17-23(5)39-29(45)14-20(2)32(39)48)12-9-36-27(43)18-24(6)40-30(46)15-21(3)33(40)49/h22-24H,1-3,7-18H2,4-6H3,(H,34,41)(H,35,42)(H,36,43).
What are the key properties of N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide?
N-[2-[bis[2-[3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide has a molecular weight of 683.76 g/mol, XLogP of -1.08, 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)butanoylamino]ethyl]amino]ethyl]-3-(3-methylidene-2,5-dioxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 59281659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).