(2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate

C50H67N7O11 — CID 59086986

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate
SMILESCCC(CC(C)(C(=O)NCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1)C1C(=O)N(CCCCCC(=O)ON2C(=O)CCC2=O)C(=O)C1CC(C)(C)C(=O)N1CCC1N(C)CC)C(N)=O
InChIInChI=1S/C50H67N7O11/c1-7-32(43(51)62)30-50(5,47(66)53-27-15-26-52-44(63)35-21-19-34(20-22-35)42(61)33-16-11-9-12-17-33)41-36(31-49(3,4)48(67)55-29-25-37(55)54(6)8-2)45(64)56(46(41)65)28-14-10-13-18-40(60)68-57-38(58)23-24-39(57)59/h9,11-12,16-17,19-22,32,36-37,41H,7-8,10,13-15,18,23-31H2,1-6H3,(H2,51,62)(H,52,63)(H,53,66)
InChIKeyWALFPTMQDNXYGL-UHFFFAOYSA-N
MW942.12 g/mol
LogP3.76
Rot. Bonds25

About (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate (PubChem CID 59086986) has the molecular formula C50H67N7O11 and a molecular weight of 942.12 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate
PubChem CID59086986
Molecular FormulaC50H67N7O11
Molecular Weight942.12 g/mol
Exact Mass941.49
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate
SMILESCCC(CC(C)(C(=O)NCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1)C1C(=O)N(CCCCCC(=O)ON2C(=O)CCC2=O)C(=O)C1CC(C)(C)C(=O)N1CCC1N(C)CC)C(N)=O
InChIInChI=1S/C50H67N7O11/c1-7-32(43(51)62)30-50(5,47(66)53-27-15-26-52-44(63)35-21-19-34(20-22-35)42(61)33-16-11-9-12-17-33)41-36(31-49(3,4)48(67)55-29-25-37(55)54(6)8-2)45(64)56(46(41)65)28-14-10-13-18-40(60)68-57-38(58)23-24-39(57)59/h9,11-12,16-17,19-22,32,36-37,41H,7-8,10,13-15,18,23-31H2,1-6H3,(H2,51,62)(H,52,63)(H,53,66)
InChIKeyWALFPTMQDNXYGL-UHFFFAOYSA-N
XLogP3.76
TPSA242.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.12
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate (CID 59086986) is (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate is CCC(CC(C)(C(=O)NCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1)C1C(=O)N(CCCCCC(=O)ON2C(=O)CCC2=O)C(=O)C1CC(C)(C)C(=O)N1CCC1N(C)CC)C(N)=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate?
The InChIKey is WALFPTMQDNXYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H67N7O11/c1-7-32(43(51)62)30-50(5,47(66)53-27-15-26-52-44(63)35-21-19-34(20-22-35)42(61)33-16-11-9-12-17-33)41-36(31-49(3,4)48(67)55-29-25-37(55)54(6)8-2)45(64)56(46(41)65)28-14-10-13-18-40(60)68-57-38(58)23-24-39(57)59/h9,11-12,16-17,19-22,32,36-37,41H,7-8,10,13-15,18,23-31H2,1-6H3,(H2,51,62)(H,52,63)(H,53,66).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate has a molecular weight of 942.12 g/mol, XLogP of 3.76, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[3-[(4-benzoylbenzoyl)amino]propylamino]-4-carbamoyl-2-methyl-1-oxohexan-2-yl]-4-[3-[2-[ethyl(methyl)amino]azetidin-1-yl]-2,2-dimethyl-3-oxopropyl]-2,5-dioxopyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 59086986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).